Molecule
ID:119687
General Information
Molecular Formula
C₂₁H₁₄N₂O₂
Molecular Mass
326.34806
Exact Mass
326.1055277
Charge
0
InChI
InChI=1S/C21H14N2O2/c1-2-5-14-17(24)9-8-16-18(14)15-10-11-22-19-12-6-3-4-7-13(12)21(25)23(16)20(15)19/h2-4,6-11,24H,1,5H2
InChIKey
VRTRJTRWCVPOEF-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
Isomeric Smiles
n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)O)ccn4)cccc3
Calculated Properties
JChem
Acid pKa
8.738002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8987443
LogD (pH = 7.4)
3.882626
Log P
3.9020321
Molar Refractivity
96.2305
Polarizability
40.30345
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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