Molecule

ID:5940

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄
Molecular Mass
250.29846
Exact Mass
250.12184647
Charge
0
InChI
InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)
InChIKey
HUCOXWPHDFINIW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1
Isomeric Smiles
c12c(c(nc(n1)N)N)c(c(cc2)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
17.007004
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5675095
LogD (pH = 7.4)
2.8337073
Log P
3.2011008
Molar Refractivity
78.6382
Polarizability
31.146494
Polar Surface Area
77.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.64
LOG S
-3.74
Solubility (Water)
4.55e-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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