Molecule

ID:4942

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₄
Molecular Mass
218.64238
Exact Mass
218.03592392
Charge
0
InChI
InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey
WIWSALMJHPGFDY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ccc(cc1)Cl
Isomeric Smiles
N#Cc1cnn(c1N)c1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7794237
LogD (pH = 7.4)
1.7795684
Log P
1.7795702
Molar Refractivity
58.8998
Polarizability
22.234665
Polar Surface Area
67.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.9
LOG S
-2.78
Solubility (Water)
3.63e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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