Molecule

ID:5972

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄ClN₇
Molecular Mass
375.81436
Exact Mass
375.09992116
Charge
0
InChI
InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
InChIKey
QCVULERVJOYHCP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1
Isomeric Smiles
n1cc(c2n1c(nc(n2)NCc1ccc(cc1)Cl)Nc1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
13.260446
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.4267426
LogD (pH = 7.4)
4.4268055
Log P
4.426807
Molar Refractivity
116.186
Polarizability
38.513947
Polar Surface Area
90.93
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-4.38
Solubility (Water)
1.56e-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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