Molecule

ID:33458

General Information
Structure
Molecular Formula
C₇H₁₁ClN₄O₂
Molecular Mass
218.64084
Exact Mass
218.05705329
Charge
0
InChI
InChI=1S/C7H10N4O2.ClH/c8-3-5-10-7(13-11-5)6(12)9-4-1-2-4;/h4H,1-3,8H2,(H,9,12);1H
InChIKey
AGOUTVIFIRDPML-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NC1CC1.Cl
Isomeric Smiles
c1(nc(no1)CN)C(=O)NC1CC1.Cl
Calculated Properties
JChem
Acid pKa
11.911039
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3941138
LogD (pH = 7.4)
-0.94875574
Log P
-0.76042485
Molar Refractivity
45.3217
Polarizability
16.588188
Polar Surface Area
94.04
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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