Molecule
ID:27262
General Information
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c1-9-6-7-14(20-9)13-8-11(15(19)18-16)10-4-2-3-5-12(10)17-13/h2-8H,16H2,1H3,(H,18,19)
InChIKey
XGGRBQNHAUMKSN-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(s1)C
Isomeric Smiles
c1(cc(c2sc(cc2)C)nc2c1cccc2)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.65783
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.140361
LogD (pH = 7.4)
3.1411397
Log P
3.1411495
Molar Refractivity
80.2522
Polarizability
32.60708
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...