Molecule

ID:38846

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₅NO₃S
Molecular Mass
381.5725
Exact Mass
381.23376499
Charge
0
InChI
InChI=1S/C21H35NO3S/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-15-20(21(24)25-6)22-19(5)23/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3,(H,22,23)/b17-11+,18-13+/t20-/m0/s1
InChIKey
MXSBUVKSWFWHTQ-WOWWHVILSA-N
Canonic Smiles
COC(=O)[C@@H](NC(=O)C)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
Isomeric Smiles
C(=CCC/C(=C/CC/C(=C/CSC[C@H](NC(=O)C)C(=O)OC)/C)/C)(C)C
Calculated Properties
JChem
Acid pKa
12.57343
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.398487
LogD (pH = 7.4)
4.3984847
Log P
4.398487
Molar Refractivity
113.8601
Polarizability
43.721123
Polar Surface Area
55.4
Rotatable Bonds
13
Lipinski's Rule of Five
true
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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