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13218-36-5 | 1H-Indole-3-acetic acid, 5-cyano-2-methyl-
CAS No: 13218-36-5 Catalog No: AG0010CP MDL No:MFCD08061146
Product Description
Catalog Number:
AG0010CP
Chemical Name:
1H-Indole-3-acetic acid, 5-cyano-2-methyl-
CAS Number:
13218-36-5
Molecular Formula:
C12H10N2O2
Molecular Weight:
214.2200
MDL Number:
MFCD08061146
IUPAC Name:
2-(5-cyano-2-methyl-1H-indol-3-yl)acetic acid
InChI:
InChI=1S/C12H10N2O2/c1-7-9(5-12(15)16)10-4-8(6-13)2-3-11(10)14-7/h2-4,14H,5H2,1H3,(H,15,16)
InChI Key:
PCXWGSGFUMSJBP-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)c(CC(=O)O)c([nH]2)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
214.224g/mol
Monoisotopic Mass:
214.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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