Molecule

ID:38153

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7;/h6-7,10H,3-5H2,1-2H3;1H
InChIKey
VAPREROSMQXAKQ-UHFFFAOYSA-N
Canonic Smiles
CC(c1noc(n1)C1CCCN1)C.Cl
Isomeric Smiles
o1c(C2CCCN2)nc(n1)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.763932
LogD (pH = 7.4)
0.98936266
Log P
1.731464
Molar Refractivity
50.3612
Polarizability
19.05837
Polar Surface Area
50.95
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