Molecule

ID:24095

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H13N3O.ClH/c11-5-8(14)6-13-7-12-9-3-1-2-4-10(9)13;/h1-4,7-8,14H,5-6,11H2;1H
InChIKey
RFGPFLOTEWDDFR-UHFFFAOYSA-N
Canonic Smiles
NCC(Cn1cnc2c1cccc2)O.Cl
Isomeric Smiles
c12n(cnc1cccc2)CC(CN)O.Cl
Calculated Properties
JChem
Acid pKa
14.433999
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.2453046
LogD (pH = 7.4)
-2.1724367
Log P
0.055861313
Molar Refractivity
53.7775
Polarizability
22.245728
Polar Surface Area
64.07
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