Molecule

ID:2137

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₄O
Molecular Mass
318.37242
Exact Mass
318.14806122
Charge
0
InChI
InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
InChIKey
NLBDETRVUYOIHQ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
Isomeric Smiles
N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1ccc(cc1)CN
Calculated Properties
JChem
Acid pKa
12.049847
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.2999842
LogD (pH = 7.4)
-2.3277485
Log P
1.7470397
Molar Refractivity
108.1876
Polarizability
37.548004
Polar Surface Area
104.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.67
LOG S
-4.37
Solubility (Water)
1.35e-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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