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114832-13-2 | Benzoic acid, 2-[(3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino]-, methyl ester
CAS No: 114832-13-2 Catalog No: AG000FBX MDL No:
Product Description
Catalog Number:
AG000FBX
Chemical Name:
Benzoic acid, 2-[(3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino]-, methyl ester
CAS Number:
114832-13-2
Molecular Formula:
C18H13NO4
Molecular Weight:
307.3001
IUPAC Name:
methyl 2-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
InChI:
InChI=1S/C18H13NO4/c1-23-18(22)13-8-4-5-9-14(13)19-15-10-16(20)17(21)12-7-3-2-6-11(12)15/h2-10,19H,1H3
InChI Key:
PEJZAKFAABRDEN-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1NC1=CC(=O)C(=O)c2c1cccc2
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.084g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.305g/mol
Monoisotopic Mass:
307.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| In vivo pharmacological evaluation of compound 48/80-induced airways oedema by MRI. | British journal of pharmacology 20080701 |
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