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116975-14-5 | Nicotinic-4-d acid (6CI)
CAS No: 116975-14-5 Catalog No: AG000DFP MDL No:
Product Description
Catalog Number:
AG000DFP
Chemical Name:
Nicotinic-4-d acid (6CI)
CAS Number:
116975-14-5
Molecular Formula:
C6H4DNO2
Molecular Weight:
124.1156
IUPAC Name:
4-deuteriopyridine-3-carboxylic acid
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i2D
InChI Key:
PVNIIMVLHYAWGP-VMNATFBRSA-N
SMILES:
OC(=O)c1cnccc1[2H]
Properties
Complexity:
114
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
124.038g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
1
Molecular Weight:
124.117g/mol
Monoisotopic Mass:
124.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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