Molecule

ID:116311

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-18-11-4-5-13-12(7-11)17-14(19-13)16-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
NWENVHYRXWOEQR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)NCc1cccnc1
Isomeric Smiles
c1(nc2c(s1)ccc(c2)OC)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.521473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5388849
LogD (pH = 7.4)
2.6185112
Log P
2.6196294
Molar Refractivity
75.7147
Polarizability
29.795633
Polar Surface Area
47.04
Rotatable Bonds
4
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