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75985-02-3 | Benzoic acid, 4-[1-[2-(aminocarbonyl)-1-aziridinyl]ethenyl]-, methyl ester
CAS No: 75985-02-3 Catalog No: AG005GTT MDL No:
Product Description
Catalog Number:
AG005GTT
Chemical Name:
Benzoic acid, 4-[1-[2-(aminocarbonyl)-1-aziridinyl]ethenyl]-, methyl ester
CAS Number:
75985-02-3
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
methyl 4-[1-(2-carbamoylaziridin-1-yl)ethenyl]benzoate
InChI:
InChI=1S/C13H14N2O3/c1-8(15-7-11(15)12(14)16)9-3-5-10(6-4-9)13(17)18-2/h3-6,11H,1,7H2,2H3,(H2,14,16)
InChI Key:
ZEUKPMZHUGWHJL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(=C)N1CC1C(=O)N
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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