Molecule
ID:120987
General Information
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-16-7-10-11(12(13)15-14-10)8-4-3-5-9(6-8)17-2/h3-6H,7H2,1-2H3,(H3,13,14,15)
InChIKey
KBJZOEPUZZKMOU-UHFFFAOYSA-N
Canonic Smiles
COCc1n[nH]c(c1c1cccc(c1)OC)N
Isomeric Smiles
c1(c([nH]nc1COC)N)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
13.805478
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.98413664
LogD (pH = 7.4)
0.9845916
Log P
0.98459756
Molar Refractivity
66.3434
Polarizability
26.106215
Polar Surface Area
73.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...