Molecule

ID:8546

General Information
Structure
Molecular Formula
C₁₄H₁₄F₁₇NO₄S
Molecular Mass
615.3031144
Exact Mass
615.03720867
Charge
0
InChI
InChI=1S/C14H14F17NO4S/c1-2-3-32(4-6(34)5-33)37(35,36)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6,33-34H,2-5H2,1H3
InChIKey
JBUOTOPAJZUSGM-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CO)O
Isomeric Smiles
C(C(C(C(C(C(C(C(S(=O)(=O)N(CCC)CC(CO)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.957426
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.8611975
LogD (pH = 7.4)
4.8611975
Log P
4.8611975
Molar Refractivity
83.8351
Polarizability
32.690014
Polar Surface Area
77.84
Rotatable Bonds
13
Lipinski's Rule of Five
false
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