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113579-20-7 | 1,2-Benzenedicarboxylic acid, 3-amino-, 2-methyl ester
CAS No: 113579-20-7 Catalog No: AG000925 MDL No:
Product Description
Catalog Number:
AG000925
Chemical Name:
1,2-Benzenedicarboxylic acid, 3-amino-, 2-methyl ester
CAS Number:
113579-20-7
Molecular Formula:
C9H8NO4-
Molecular Weight:
194.1641
IUPAC Name:
3-amino-2-methoxycarbonylbenzoate
InChI:
InChI=1S/C9H9NO4/c1-14-9(13)7-5(8(11)12)3-2-4-6(7)10/h2-4H,10H2,1H3,(H,11,12)/p-1
InChI Key:
OXEFRXZEODMOEO-UHFFFAOYSA-M
SMILES:
COC(=O)c1c(N)cccc1C(=O)[O-]
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.045g/mol
Formal Charge:
-1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.166g/mol
Monoisotopic Mass:
194.045g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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