Molecule

ID:33452

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃ClN₄O₃
Molecular Mass
236.65612
Exact Mass
236.06761798
Charge
0
InChI
InChI=1S/C7H12N4O3.ClH/c1-13-3-2-9-6(12)7-10-5(4-8)11-14-7;/h2-4,8H2,1H3,(H,9,12);1H
InChIKey
KLVBRCRHQGBFGL-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)c1nc(no1)CN.Cl
Isomeric Smiles
c1(nc(no1)CN)C(=O)NCCOC.Cl
Calculated Properties
JChem
Acid pKa
11.753032
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.948987
LogD (pH = 7.4)
-1.5036196
Log P
-1.3152746
Molar Refractivity
49.154
Polarizability
18.050358
Polar Surface Area
103.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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