Molecule

ID:5683

General Information
Structure
Molecular Formula
C₁₈H₁₃ClN₄
Molecular Mass
320.77562
Exact Mass
320.08287412
Charge
0
InChI
InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
InChIKey
NNBICZMPIJMWGC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Nc1ncc(n2c1cnc2)c1ccccc1
Isomeric Smiles
Clc1c(cccc1)Nc1ncc(n2cncc12)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.80028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8731606
LogD (pH = 7.4)
3.337747
Log P
3.3993876
Molar Refractivity
92.798
Polarizability
36.642403
Polar Surface Area
42.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.89
LOG S
-4.97
Solubility (Water)
3.42e-03 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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