Molecule

ID:30562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c15-12(16)10-4-7-14(8-5-10)9-11-3-1-2-6-13-11;/h1-3,6,10H,4-5,7-9H2,(H,15,16);1H
InChIKey
YOISZKTWCOSVNE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccccn1.Cl
Isomeric Smiles
C(=O)(C1CCN(Cc2ncccc2)CC1)O.Cl
Calculated Properties
JChem
Acid pKa
3.653079
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8635168
LogD (pH = 7.4)
-1.9537811
Log P
-1.8630593
Molar Refractivity
60.3035
Polarizability
23.629528
Polar Surface Area
53.43
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