Molecule

ID:27979

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-3-9-17-13(15-16-14(17)19)10-18-12-7-5-11(4-2)6-8-12/h3,5-8H,1,4,9-10H2,2H3,(H,16,19)
InChIKey
XDSSEUKLABJYSX-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(cc2)CC)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)CC)S)CC=C
Calculated Properties
JChem
Acid pKa
7.65983
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2217631
LogD (pH = 7.4)
3.043259
Log P
3.2246656
Molar Refractivity
80.8165
Polarizability
30.326988
Polar Surface Area
39.94
Rotatable Bonds
6
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