EINECS 303-420-5

CAS Number: 94199-47-0

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CCC(C)(C)c(cc1)cc(C(C)(C)CC)c1OCCCC(Nc(cc1)cc(NC([C-](C(C(C)(C)C)=O)N2N=C(C(C)C)S/C2=N\S(c2ccc(C)cc2)(=O)=O)=O)c1Cl)=O.[K+]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: low

Formula

K.C45H59N5O6ClS2

Molecular Weight

865.577

Drug-likeness

-9.123

CAS

94199-47-0

InChI key

NVFZORKWSWBBDB-UHFFFAOYSA-N

SMILES

CCC(C)(C)c(cc1)cc(C(C)(C)CC)c1OCCCC(Nc(cc1)cc(NC([C-](C(C(C)(C)C)=O)N2N=C(C(C)C)S/C2=N\S(c2ccc(C)cc2)(=O)=O)=O)c1Cl)=O.[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: low | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	94199-47-0
Molecule Name	EINECS 303-420-5
Molecular Formula	K.C45H59N5O6ClS2
SMILES	CCC(C)(C)c(cc1)cc(C(C)(C)CC)c1OCCCC(Nc(cc1)cc(NC([C-](C(C(C)(C)C)=O)N2N=C(C(C)C)S/C2=N\S(c2ccc(C)cc2)(=O)=O)=O)c1Cl)=O.[K+]
InChI	InChI=1S/C45H60ClN5O6S2.K/c1-13-44(9,10)30-19-24-36(33(26-30)45(11,12)14-2)57-25-15-16-37(52)47-31-20-23-34(46)35(27-31)48-40(54)38(39(53)43(6,7)8)51-42(58-41(49-51)28(3)4)50-59(55,56)32-21-17-29(5)18-22-32;/h17-24,26-28,38H,13-16,25H2,1-12H3,(H,47,52)(H,
InChI Key	NVFZORKWSWBBDB-UHFFFAOYSA-N
CanonicalSyTyLFy	92211cd46686f614
TotalMolweight	904.675
Molecular Weight	865.577
MonoisotopicMass	864.359527
CLogP	10.835
CLogS	-10.301
H Acceptors	11
H Donors	2
TotalSurfaceArea	649.58
Relative PSA	0.22273
PolarSurfaceArea	180.28
Drug-likeness	-9.123
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.47458
Molecula Flexibility	0.54279
Molecular Complexity	0.95459
Fragments	2
Non HAtoms	59
NonCHAtoms	14
Electronegative Atoms	14
StereoCenters	1
Rotatable Bond	17
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	25
Symmetricatoms	8
Amides	2
BasicNitrogens	1
StereoCon	racemate

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ