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1000341-18-3 | Benzoic acid, 3-amino-5-cyano-
CAS No: 1000341-18-3 Catalog No: AG0000FV MDL No:MFCD09263225
Product Description
Catalog Number:
AG0000FV
Chemical Name:
Benzoic acid, 3-amino-5-cyano-
CAS Number:
1000341-18-3
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD09263225
IUPAC Name:
3-amino-5-cyanobenzoic acid
InChI:
InChI=1S/C8H6N2O2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3H,10H2,(H,11,12)
InChI Key:
CCWVOHSNQZFXQU-UHFFFAOYSA-N
SMILES:
N#Cc1cc(N)cc(c1)C(=O)O
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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