Molecule

ID:48349

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H12ClN3O/c1-2-12(3-4-13)8-5-7(9)10-6-11-8/h5-6,13H,2-4H2,1H3
InChIKey
NQUVZJXGCGLHSC-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncnc(c1)Cl)CC
Isomeric Smiles
c1(cc(ncn1)Cl)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.576605
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2422491
LogD (pH = 7.4)
1.2431531
Log P
1.2431647
Molar Refractivity
54.3714
Polarizability
19.65143
Polar Surface Area
49.25
Rotatable Bonds
4
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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