Molecule
ID:73512
General Information
Molecular Formula
C₁₇H₁₅NO₄S
Molecular Mass
329.3703
Exact Mass
329.07217897
Charge
0
InChI
InChI=1S/C17H15NO4S/c1-12-7-9-15(10-8-12)23(20,21)16(18-2)13-5-4-6-14(11-13)17(19)22-3/h4-11,16H,1,3H3
InChIKey
JIZSHSHFWZWRJN-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)C(=O)OC
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1cccc(c1)C(=O)OC)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
11.500084
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.478543
LogD (pH = 7.4)
1.478509
Log P
1.4785434
Molar Refractivity
95.8653
Polarizability
34.250816
Polar Surface Area
64.8
Rotatable Bonds
5
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...