Molecule

ID:38860

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂O₄S
Molecular Mass
326.41118
Exact Mass
326.13002819
Charge
0
InChI
InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-12(13(18)19)10-22-9-6-11-4-7-16-8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
VVTDUMYLIKYKGJ-LBPRGKRZSA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSCCc1ccncc1
Isomeric Smiles
[C@H](CSCCc1ccncc1)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7645144
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6759364
LogD (pH = 7.4)
-0.7772722
Log P
0.8324943
Molar Refractivity
85.0075
Polarizability
33.289608
Polar Surface Area
88.52
Rotatable Bonds
9
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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