Molecule

ID:5739

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄O
Molecular Mass
302.32996
Exact Mass
302.11676109
Charge
0
InChI
InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChIKey
ZGJYGQLGSXWEMY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1
Isomeric Smiles
n12c(nnc1Cc1ccc(cc1)O)ccc(c1ccccc1)n2
Calculated Properties
JChem
Acid pKa
9.847164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3793252
LogD (pH = 7.4)
3.3778956
Log P
3.3794358
Molar Refractivity
99.8975
Polarizability
34.441414
Polar Surface Area
63.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.08
LOG S
-3.9
Solubility (Water)
3.83e-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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