Molecule
ID:38691
General Information
Molecular Formula
C₂₁H₁₇NO₄S
Molecular Mass
379.42898
Exact Mass
379.08782903
Charge
0
InChI
InChI=1S/C21H17NO4S/c23-20(24)19(13-9-10-27-12-13)22-21(25)26-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,12,18-19H,11H2,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKey
RXQJSFSUCQXAJC-IBGZPJMESA-N
Canonic Smiles
O=C(N[C@@H](c1ccsc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1scc(c1)[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.060264
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7417083
LogD (pH = 7.4)
1.0699334
Log P
4.193424
Molar Refractivity
101.5469
Polarizability
40.393066
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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