Molecule

ID:10846

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃OS
Molecular Mass
273.3534
Exact Mass
273.09358312
Charge
0
InChI
InChI=1S/C14H15N3OS/c1-8-13(11-7-19-14(15)16-11)10-6-9(18-3)4-5-12(10)17(8)2/h4-7H,1-3H3,(H2,15,16)
InChIKey
VPDSGUDJGGDJMS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c1csc(n1)N)c(n2C)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)OC)C)C)c1nc(sc1)N
Calculated Properties
JChem
Acid pKa
16.656876
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.871736
LogD (pH = 7.4)
2.8846
Log P
2.8847663
Molar Refractivity
77.8004
Polarizability
31.44509
Polar Surface Area
53.07
Rotatable Bonds
2
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