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102038-87-9 | Benzoic acid, 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxy-
CAS No: 102038-87-9 Catalog No: AG0006FB MDL No:
Product Description
Catalog Number:
AG0006FB
Chemical Name:
Benzoic acid, 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxy-
CAS Number:
102038-87-9
Molecular Formula:
C12H13NO8
Molecular Weight:
299.2335
IUPAC Name:
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
InChI:
InChI=1S/C12H13NO8/c14-8-2-6(12(20)21)1-7(11(8)19)3-13(4-9(15)16)5-10(17)18/h1-2,14,19H,3-5H2,(H,15,16)(H,17,18)(H,20,21)
InChI Key:
PCFFYQSPGPEFIC-UHFFFAOYSA-N
SMILES:
OC(=O)CN(Cc1cc(cc(c1O)O)C(=O)O)CC(=O)O
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.064g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
299.235g/mol
Monoisotopic Mass:
299.064g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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