Molecule
ID:36563
General Information
Molecular Formula
C₂₁H₁₄N₂O₂
Molecular Mass
326.34806
Exact Mass
326.1055277
Charge
0
InChI
InChI=1S/C21H14N2O2/c24-21(25)16-11-12-17-18(13-16)23-20(15-9-5-2-6-10-15)19(22-17)14-7-3-1-4-8-14/h1-13H,(H,24,25)
InChIKey
LFWGZXMTCUOPFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1
Isomeric Smiles
c1(nc2c(nc1c1ccccc1)cc(cc2)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9407954
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4545653
LogD (pH = 7.4)
1.8297671
Log P
5.022813
Molar Refractivity
94.235
Polarizability
40.466545
Polar Surface Area
63.08
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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