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129623-64-9 | 1,5-Cyclohexadiene-1-carboxylic acid, 4-benzoyl-3,4-dihydroxy-
CAS No: 129623-64-9 Catalog No: AG000Z9H MDL No:
Product Description
Catalog Number:
AG000Z9H
Chemical Name:
1,5-Cyclohexadiene-1-carboxylic acid, 4-benzoyl-3,4-dihydroxy-
CAS Number:
129623-64-9
Molecular Formula:
C14H12O5
Molecular Weight:
260.2421
IUPAC Name:
4-benzoyl-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
InChI:
InChI=1S/C14H12O5/c15-11-8-10(13(17)18)6-7-14(11,19)12(16)9-4-2-1-3-5-9/h1-8,11,15,19H,(H,17,18)
InChI Key:
DAURACLUMAPQRI-UHFFFAOYSA-N
SMILES:
OC(=O)C1=CC(C(C=C1)(O)C(=O)c1ccccc1)O
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
260.245g/mol
Monoisotopic Mass:
260.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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