Molecule

ID:55699

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H12N2O.ClH/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13;/h1-4,8H,5-6,11H2,(H,12,13);1H
InChIKey
TXSFUPUQVBZDAA-UHFFFAOYSA-N
Canonic Smiles
NCCC1C(=O)Nc2c1cccc2.Cl
Isomeric Smiles
C1(=O)C(c2c(N1)cccc2)CCN.Cl
Calculated Properties
JChem
Acid pKa
13.19207
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4953516
LogD (pH = 7.4)
-1.8130397
Log P
0.51604474
Molar Refractivity
52.3466
Polarizability
19.683167
Polar Surface Area
55.12
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