Molecule

ID:123780

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂
Molecular Mass
257.71664
Exact Mass
257.09310445
Charge
0
InChI
InChI=1S/C11H15N3O2.ClH/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-7-12;/h2-5H,6-7,12H2,1H3,(H,13,15)(H,14,16);1H
InChIKey
WJMAUZGUQMFJNA-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccc(cc1)NC(=O)C.Cl
Isomeric Smiles
C(=O)(Nc1ccc(NC(=O)C)cc1)CCN.Cl
Calculated Properties
JChem
Acid pKa
14.079861
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.1724756
LogD (pH = 7.4)
-1.9496437
Log P
-0.23845056
Molar Refractivity
63.8431
Polarizability
23.46111
Polar Surface Area
84.22
Rotatable Bonds
4
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