Molecule

ID:48551

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₂
Molecular Mass
269.72734
Exact Mass
269.09310445
Charge
0
InChI
InChI=1S/C12H16ClN3O2/c13-11-10(2-1-3-14-11)12(18)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9H2
InChIKey
BNACZUSUOTVJQJ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)c1cccnc1Cl
Isomeric Smiles
C(=O)(c1c(nccc1)Cl)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.99821746
LogD (pH = 7.4)
-0.015816482
Log P
0.034805235
Molar Refractivity
70.9814
Polarizability
26.733805
Polar Surface Area
56.67
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