Molecule
ID:14330
General Information
Molecular Formula
C₁₄H₁₅NO₃S
Molecular Mass
277.3388
Exact Mass
277.07726435
Charge
0
InChI
InChI=1S/C14H15NO3S/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h1-5,8-9,11-12H,6-7H2,(H,15,16)(H,17,18)
InChIKey
QFQGWRWEAGNSDM-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)C2)NCc1cccs1
Isomeric Smiles
C1(C2CC(C1C(=O)O)C=C2)C(=O)NCc1cccs1
Calculated Properties
JChem
Acid pKa
4.7064223
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.61325246
LogD (pH = 7.4)
-1.164493
Log P
1.4708109
Molar Refractivity
72.1178
Polarizability
27.473583
Polar Surface Area
66.4
Rotatable Bonds
4
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...