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168271-91-8 | 1H-Indole-3-carboxylic acid, 4,5,6,7-tetrahydro-4-oxo-
CAS No: 168271-91-8 Catalog No: AG001XZK MDL No:MFCD11044063
Product Description
Catalog Number:
AG001XZK
Chemical Name:
1H-Indole-3-carboxylic acid, 4,5,6,7-tetrahydro-4-oxo-
CAS Number:
168271-91-8
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
MDL Number:
MFCD11044063
IUPAC Name:
4-oxo-1,5,6,7-tetrahydroindole-3-carboxylic acid
InChI:
InChI=1S/C9H9NO3/c11-7-3-1-2-6-8(7)5(4-10-6)9(12)13/h4,10H,1-3H2,(H,12,13)
InChI Key:
IOPXFUALWUTZQK-UHFFFAOYSA-N
SMILES:
O=C1CCCc2c1c(c[nH]2)C(=O)O
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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