Molecule

ID:76640

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃S
Molecular Mass
279.35468
Exact Mass
279.09291441
Charge
0
InChI
InChI=1S/C14H17NO3S/c16-13(15-8-4-1-5-9-15)10-19-12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKey
CNQMXDHBVWJPBP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1)CSc1ccccc1C(=O)O
Isomeric Smiles
N1(C(=O)CSc2c(cccc2)C(=O)O)CCCCC1
Calculated Properties
Provided by Enamine
CLogP
1.71
H Donor
1
Polar Surface Area
57.61
Rotatable Bonds
4
JChem
Log P
1.92
LogD (pH = 7.4)
-0.69
LogD (pH = 5.5)
1.09
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Polar Surface Area
57.61
Molar Refractivity
76
Polarizability
29.73
Acid pKa
4.74
Lipinski's Rule of Five
true
LOG S
-3.51
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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