Molecule

ID:16792

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄
Molecular Mass
212.67932
Exact Mass
212.08287412
Charge
0
InChI
InChI=1S/C9H13ClN4/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)
InChIKey
XXWWICKWOHZSQJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)N)N1CCCCC1
Isomeric Smiles
c1(N2CCCCC2)cc(nc(n1)N)Cl
Calculated Properties
JChem
Acid pKa
16.378239
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1655934
LogD (pH = 7.4)
2.2750893
Log P
2.276685
Molar Refractivity
60.1189
Polarizability
21.264101
Polar Surface Area
55.04
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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