Molecule

ID:14252

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂
Molecular Mass
253.68488
Exact Mass
253.06180432
Charge
0
InChI
InChI=1S/C11H11N3O2.ClH/c1-7-2-3-9-8(4-7)11(14-6-13-9)12-5-10(15)16;/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14);1H
InChIKey
LFTURSBQACTDTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ncnc2c1cc(C)cc2.Cl
Isomeric Smiles
c12c(ncnc1NCC(=O)O)ccc(c2)C.Cl
Calculated Properties
JChem
Acid pKa
3.7333333
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.21162827
LogD (pH = 7.4)
-1.7095302
Log P
0.17431329
Molar Refractivity
60.4336
Polarizability
23.139324
Polar Surface Area
75.11
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