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Home > Indoles and Oxindole > 1221-99-4
1221-99-4 | Benzoic acid, 2-(1H-indol-3-ylmethyl)-
CAS No: 1221-99-4 Catalog No: AG0016RJ MDL No:
Product Description
Catalog Number:
AG0016RJ
Chemical Name:
Benzoic acid, 2-(1H-indol-3-ylmethyl)-
CAS Number:
1221-99-4
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
2-(1H-indol-3-ylmethyl)benzoic acid
InChI:
InChI=1S/C16H13NO2/c18-16(19)14-7-2-1-5-11(14)9-12-10-17-15-8-4-3-6-13(12)15/h1-8,10,17H,9H2,(H,18,19)
InChI Key:
UKOWEQHFZIOAJN-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Cc1c[nH]c2c1cccc2
NSC Number:
47421
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.285g/mol
Monoisotopic Mass:
251.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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