Molecule

ID:23916

General Information
Structure
Molecular Formula
C₆H₉ClN₂O₂
Molecular Mass
176.60086
Exact Mass
176.03525522
Charge
0
InChI
InChI=1S/C6H8N2O2.ClH/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H
InChIKey
LJTSCPQVRYTDRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cncc1.Cl
Isomeric Smiles
n1cn(cc1)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0298676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0333209
LogD (pH = 7.4)
-1.7214139
Log P
-1.0006388
Molar Refractivity
34.6935
Polarizability
13.247014
Polar Surface Area
55.12
Rotatable Bonds
3
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