Molecule

ID:51225

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H8N2O.ClH/c8-7(9)5-2-1-3-6(10)4-5;/h1-4,10H,(H3,8,9);1H
InChIKey
WAGGXXBNIACBLQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)C(=N)N.Cl
Isomeric Smiles
C(=N)(c1cc(O)ccc1)N.Cl
Calculated Properties
JChem
Acid pKa
8.29093
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.7471821
LogD (pH = 7.4)
-0.65227646
Log P
0.2522954
Molar Refractivity
49.7114
Polarizability
14.62243
Polar Surface Area
70.1
Rotatable Bonds
1
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