Molecule

ID:85155

General Information
Structure
Molecular Formula
C₁₉H₂₉NO₆S₂
Molecular Mass
431.56666
Exact Mass
431.14362965
Charge
0
InChI
InChI=1S/C19H29NO6S2/c1-18(2,3)28-27-11-15(16(21)22)20-17(23)26-19(4,5)12-8-13(24-6)10-14(9-12)25-7/h8-10,15H,11H2,1-7H3,(H,20,23)(H,21,22)/t15-/m1/s1
InChIKey
OJGJRVTZWDEOKO-OAHLLOKOSA-N
Canonic Smiles
COc1cc(OC)cc(c1)C(OC(=O)N[C@@H](C(=O)O)CSSC(C)(C)C)(C)C
Isomeric Smiles
N([C@@H](C(=O)O)CSSC(C)(C)C)C(=O)OC(c1cc(cc(c1)OC)OC)(C)C
Calculated Properties
JChem
Acid pKa
3.437494
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.457914
LogD (pH = 7.4)
0.116463535
Log P
3.5095928
Molar Refractivity
112.3951
Polarizability
44.251747
Polar Surface Area
94.09
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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