Molecule

ID:4935

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄
Molecular Mass
276.33574
Exact Mass
276.13749653
Charge
0
InChI
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
InChIKey
NQSBHBFOOVYRNM-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1NCc1cccc(c1)c1cccnc1
Isomeric Smiles
Nc1ncccc1NCc1cccc(c1)c1cccnc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8289166
LogD (pH = 7.4)
1.9715298
Log P
2.1479092
Molar Refractivity
86.7007
Polarizability
33.26209
Polar Surface Area
63.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-3.99
Solubility (Water)
2.80e-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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