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3468-53-9 | Phenyl nicotinate
CAS No: 3468-53-9 Catalog No: AG003TP4 MDL No:
Product Description
Catalog Number:
AG003TP4
Chemical Name:
Phenyl nicotinate
CAS Number:
3468-53-9
Molecular Formula:
C12H9NO2
Molecular Weight:
199.2054
IUPAC Name:
phenyl pyridine-3-carboxylate
InChI:
InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H
InChI Key:
QEJPOSAIULNDLU-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)Oc1ccccc1
EC Number:
222-428-9
UNII:
VRD2L6RM16
NSC Number:
75878
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.063g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.209g/mol
Monoisotopic Mass:
199.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Estimation of serum protein binding of compounds metabolized in serum using matrix inhibition. | Biopharmaceutics & drug disposition 20080701 |
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