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137777-12-9 | 1H-Indole-2-carboxylic acid, 1-(3-oxo-1-cyclohexen-1-yl)-
CAS No: 137777-12-9 Catalog No: AG0013U4 MDL No:
Product Description
Catalog Number:
AG0013U4
Chemical Name:
1H-Indole-2-carboxylic acid, 1-(3-oxo-1-cyclohexen-1-yl)-
CAS Number:
137777-12-9
Molecular Formula:
C15H13NO3
Molecular Weight:
255.2686
IUPAC Name:
1-(3-oxocyclohexen-1-yl)indole-2-carboxylic acid
InChI:
InChI=1S/C15H13NO3/c17-12-6-3-5-11(9-12)16-13-7-2-1-4-10(13)8-14(16)15(18)19/h1-2,4,7-9H,3,5-6H2,(H,18,19)
InChI Key:
JROCRQGVJYVUMP-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=C1)n1c(cc2c1cccc2)C(=O)O
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.09g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.273g/mol
Monoisotopic Mass:
255.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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