Molecule

ID:73593

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇NO₂S
Molecular Mass
347.43018
Exact Mass
347.09799979
Charge
0
InChI
InChI=1S/C21H17NO2S/c1-16-8-14-20(15-9-16)25(23,24)21(22-2)19-12-10-18(11-13-19)17-6-4-3-5-7-17/h3-15,21H,1H3
InChIKey
XIXROCKJSIJOQD-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1ccc(cc1)c1ccccc1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
12.990827
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1222918
LogD (pH = 7.4)
3.1222906
Log P
3.1222918
Molar Refractivity
108.9762
Polarizability
40.826893
Polar Surface Area
38.5
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