Molecule
ID:51900
General Information
Molecular Formula
C₂₀H₂₁NO₄S₂
Molecular Mass
403.51504
Exact Mass
403.09120016
Charge
0
InChI
InChI=1S/C20H21NO4S2/c1-2-26-27-12-18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
GSMBHYPHPKZALE-SFHVURJKSA-N
Canonic Smiles
CCSSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)N[C@H](C(=O)O)CSSCC
Calculated Properties
JChem
Acid pKa
3.6936202
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1387277
LogD (pH = 7.4)
0.63566536
Log P
3.943698
Molar Refractivity
109.8101
Polarizability
43.843906
Polar Surface Area
75.63
Rotatable Bonds
9
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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