Molecule

ID:60006

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16)
InChIKey
UIXFLQKJUPTGRF-UHFFFAOYSA-N
Canonic Smiles
C1Cc2nc[nH]c2C(N1)c1ccc2c(c1)OCO2
Isomeric Smiles
c12C(c3cc4c(OCO4)cc3)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.559944
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.260396
LogD (pH = 7.4)
0.44027093
Log P
0.8103113
Molar Refractivity
64.9198
Polarizability
25.444815
Polar Surface Area
59.17
Rotatable Bonds
1
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