Molecule
ID:38683
General Information
Molecular Formula
C₂₁H₁₇NO₄S
Molecular Mass
379.42898
Exact Mass
379.08782903
Charge
0
InChI
InChI=1S/C21H17NO4S/c23-20(24)19(18-10-5-11-27-18)22-21(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)
InChIKey
DOQXSEXNUPRHPV-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1cccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccsc1C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.026228
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.841546
LogD (pH = 7.4)
1.18203
Log P
4.325864
Molar Refractivity
101.331
Polarizability
40.396854
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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