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833445-80-0 | Benzoic acid, 3-(carboxymethoxy)-, compd. with 1H-benzimidazole(2:1)
CAS No: 833445-80-0 Catalog No: AG004STD MDL No:
Product Description
Catalog Number:
AG004STD
Chemical Name:
Benzoic acid, 3-(carboxymethoxy)-, compd. with 1H-benzimidazole(2:1)
CAS Number:
833445-80-0
Molecular Formula:
C25H22N2O10
Molecular Weight:
510.4496
IUPAC Name:
1H-benzimidazole;3-(carboxymethoxy)benzoic acid
InChI:
InChI=1S/2C9H8O5.C7H6N2/c2*10-8(11)5-14-7-3-1-2-6(4-7)9(12)13;1-2-4-7-6(3-1)8-5-9-7/h2*1-4H,5H2,(H,10,11)(H,12,13);1-5H,(H,8,9)
InChI Key:
ATMFSWQDNNOOJX-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)[nH]cn2.OC(=O)COc1cccc(c1)C(=O)O.OC(=O)COc1cccc(c1)C(=O)O
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
510.127g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
510.455g/mol
Monoisotopic Mass:
510.127g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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