Molecule

ID:121838

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂
Molecular Mass
204.65402
Exact Mass
204.06655535
Charge
0
InChI
InChI=1S/C8H12N2O2.ClH/c1-6(8(11)12)5-10-4-3-9-7(10)2;/h3-4,6H,5H2,1-2H3,(H,11,12);1H
InChIKey
ICUSGRRAXUVNQH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1ccnc1C.Cl
Isomeric Smiles
n1(c(ncc1)C)CC(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
4.288458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82611185
LogD (pH = 7.4)
-1.1601491
Log P
-0.8498872
Molar Refractivity
43.7087
Polarizability
16.823866
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