EINECS 303-420-5

CAS Number: 94199-47-0

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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

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Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
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1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
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1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
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100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
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10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
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100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
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1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
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