9-Methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl hydroxy(diphenyl)acetate--hydrogen chloride--water (2/2/1)

CAS Number: 73926-78-0

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CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.O.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C22H25NO3S.C22H25NO3S.H2O

Molecular Weight

383.51

Drug-likeness

3.3015

CAS

73926-78-0

InChI key

RVYGMVGGQZDYLY-UHFFFAOYSA-N

SMILES

CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	73926-78-0
Molecule Name	9-Methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl hydroxy(diphenyl)acetate--hydrogen chloride--water (2/2/1)
Molecular Formula	HCl.HCl.C22H25NO3S.C22H25NO3S.H2O
SMILES	CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.CN1C(C2)CSCC1CC2OC(C(c1ccccc1)(c1ccccc1)O)=O.O.Cl.Cl
InChI	InChI=1S/2C22H25NO3S.2ClH.H2O/c21-23-18-12-20(13-19(23)15-27-14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17;;;/h22-11,18-20,25H,12-15H2,1H3;2*1H;1H2
InChI Key	RVYGMVGGQZDYLY-UHFFFAOYSA-N
CanonicalSyTyLFy	9c7fb3681e7434ae
TotalMolweight	857.958
Molecular Weight	383.51
MonoisotopicMass	383.155514
CLogP	2.2951
CLogS	-3.559
H Acceptors	4
H Donors	1
TotalSurfaceArea	283.12
Relative PSA	0.20196
PolarSurfaceArea	75.07
Drug-likeness	3.3015
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.44444
Molecula Flexibility	0.42316
Molecular Complexity	0.79924
Fragments	5
Non HAtoms	27
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	2
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	11
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ