Molecule

ID:4804

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₂
Molecular Mass
278.30526
Exact Mass
278.1055277
Charge
0
InChI
InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
InChIKey
AZXKZZMGLACNIJ-UHFFFAOYSA-N
Canonic Smiles
O=C1N=C(CC(=N1)c1ccccc1)c1ccc(c(c1)C)O
Isomeric Smiles
O=C1N=C(c2cc(C)c(O)cc2)CC(=N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.999985
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.182156
LogD (pH = 7.4)
3.1715825
Log P
3.1822927
Molar Refractivity
80.7009
Polarizability
30.429407
Polar Surface Area
62.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.33
Solubility (Water)
1.29e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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