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207671-42-9 | 2,4-Pyridinedicarboxylic acid, hydrate (1:1)
CAS No: 207671-42-9 Catalog No: AG002J7G MDL No:MFCD00149413
Product Description
Catalog Number:
AG002J7G
Chemical Name:
2,4-Pyridinedicarboxylic acid, hydrate (1:1)
CAS Number:
207671-42-9
Molecular Formula:
C7H7NO5
Molecular Weight:
185.1342
MDL Number:
MFCD00149413
IUPAC Name:
pyridine-2,4-dicarboxylic acid;hydrate
InChI:
InChI=1S/C7H5NO4.H2O/c9-6(10)4-1-2-8-5(3-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);1H2
InChI Key:
PLNFTNOXJDBMSM-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccnc(c1)C(=O)O.O
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.032g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
185.135g/mol
Monoisotopic Mass:
185.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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