Molecule

ID:82307

General Information
Structure
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-5-3-6(11(2)10-5)9-7(12)4-8/h3H,4H2,1-2H3,(H,9,12)
InChIKey
XIKWBUIHJKCCDR-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1NC(=O)CCl)C
Isomeric Smiles
n1(c(cc(n1)C)NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
13.183336
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.39614227
LogD (pH = 7.4)
0.396812
Log P
0.39682123
Molar Refractivity
58.4224
Polarizability
17.458937
Polar Surface Area
46.92
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
暂无数据
点击上传数据
References
Bioactivity
Navigation