(2,2-Dimethylaziridin-1-yl)(2,2-dimethylaziridin-1-ylidyne)[methyl 4-({[4-(hydroxy-kappaO)phenoxy]carbonyl}amino)benzoatato](oxido)phosphate(2-)

CAS Number: 41920-56-3

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CC(C)(C1)N1[P-]([O-])(Oc(cc1)ccc1OC(Nc(cc1)ccc1C(OC)=O)=O)#N1C(C)(C)C1

Molecule Information

Mutagenic: low Tumorigenic: low Irritant: none

Formula

C23H28N3O6P

Molecular Weight

473.464

Drug-likeness

-11.038

CAS

41920-56-3

InChI key

NESUOFUGPZANKG-UHFFFAOYSA-N

SMILES

CC(C)(C1)N1[P-]([O-])(Oc(cc1)ccc1OC(Nc(cc1)ccc1C(OC)=O)=O)#N1C(C)(C)C1

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

low

Tumorigenic

low

Handling Watch

Irritant: none | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	41920-56-3
Molecule Name	(2,2-Dimethylaziridin-1-yl)(2,2-dimethylaziridin-1-ylidyne)[methyl 4-({[4-(hydroxy-kappaO)phenoxy]carbonyl}amino)benzoatato](oxido)phosphate(2-)
Molecular Formula	C23H28N3O6P
SMILES	CC(C)(C1)N1[P-]([O-])(Oc(cc1)ccc1OC(Nc(cc1)ccc1C(OC)=O)=O)#N1C(C)(C)C1
InChI	InChI=1S/C23H28N3O6P/c1-22(2)14-25(22)33(29,26-15-23(26,3)4)32-19-12-10-18(11-13-19)31-21(28)24-17-8-6-16(7-9-17)20(27)30-5/h6-13H,14-15H2,1-5H3,(H-,24,27,28,29)/q-2
InChI Key	NESUOFUGPZANKG-UHFFFAOYSA-N
CanonicalSyTyLFy	569ecebc79547c08
TotalMolweight	473.464
Molecular Weight	473.464
MonoisotopicMass	473.171574
CLogP	1.4385
CLogS	-4.96
H Acceptors	9
H Donors	1
TotalSurfaceArea	342.26
Relative PSA	0.28321
PolarSurfaceArea	123.72
Drug-likeness	-11.038
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions	oxiran/aziridine
Shape Index	0.57576
Molecula Flexibility	0.48039
Molecular Complexity	0.80548
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	14
Symmetricatoms	6
Amides	1
StereoCon	racemate

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
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100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
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1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
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100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
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100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ