Molecule

ID:1744

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O
Molecular Mass
289.3312
Exact Mass
289.12151212
Charge
0
InChI
InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
InChIKey
AECPTICWHONWNW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1
Isomeric Smiles
N=C(N)c1ccc2cc(ccc2c1)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.136924
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5598073
LogD (pH = 7.4)
0.57447255
Log P
2.6652691
Molar Refractivity
99.7142
Polarizability
34.187424
Polar Surface Area
78.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.46
LOG S
-4.35
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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