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5693-75-4 | 4-OXO-4-(4-PYRIDYL)BUTYRIC ACID
CAS No: 5693-75-4 Catalog No: AG00ED7T MDL No:MFCD01320178
Product Description
Catalog Number:
AG00ED7T
Chemical Name:
4-OXO-4-(4-PYRIDYL)BUTYRIC ACID
CAS Number:
5693-75-4
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
MDL Number:
MFCD01320178
IUPAC Name:
4-oxo-4-pyridin-4-ylbutanoic acid
InChI:
InChI=1S/C9H9NO3/c11-8(1-2-9(12)13)7-3-5-10-6-4-7/h3-6H,1-2H2,(H,12,13)
InChI Key:
QHBYZGQLPMSIFR-UHFFFAOYSA-N
SMILES:
O=C(c1ccncc1)CCC(=O)O
Properties
Complexity:
197
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:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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