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122731-58-2 | Benzoic acid, 3-[[(2,3-dihydroxypropyl)amino]carbonyl]-5-nitro-
CAS No: 122731-58-2 Catalog No: AG000J81 MDL No:
Product Description
Catalog Number:
AG000J81
Chemical Name:
Benzoic acid, 3-[[(2,3-dihydroxypropyl)amino]carbonyl]-5-nitro-
CAS Number:
122731-58-2
Molecular Formula:
C11H12N2O7
Molecular Weight:
284.2222
IUPAC Name:
3-(2,3-dihydroxypropylcarbamoyl)-5-nitrobenzoic acid
InChI:
InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)
InChI Key:
RSVSHBISQDLBEZ-UHFFFAOYSA-N
SMILES:
OCC(CNC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-])O
EC Number:
602-890-1
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.064g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
284.224g/mol
Monoisotopic Mass:
284.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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