(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
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
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100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
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100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
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100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
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100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
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100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
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100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
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1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
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