Molecule

ID:136452

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₃O₂
Molecular Mass
205.64208
Exact Mass
205.06180432
Charge
0
InChI
InChI=1S/C7H11N3O2.ClH/c1-3-4-5(8)6(7(11)12)10(2)9-4;/h3,8H2,1-2H3,(H,11,12);1H
InChIKey
SQAYBEVVBXTEHF-UHFFFAOYSA-N
Canonic Smiles
CCc1nn(c(c1N)C(=O)O)C.Cl
Isomeric Smiles
CCc1c(c(n(n1)C)C(=O)O)N.Cl
Calculated Properties
JChem
Acid pKa
4.0729103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8098066
LogD (pH = 7.4)
-2.4852486
Log P
0.63166994
Molar Refractivity
56.0139
Polarizability
16.062958
Polar Surface Area
81.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation