Molecule

ID:106670

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₃O₅S
Molecular Mass
465.6061
Exact Mass
465.22974224
Charge
0
InChI
InChI=1S/C23H35N3O5S/c1-14(2)18(21(29)32-13-17-11-9-8-10-12-17)26-20(28)15(3)24-19(27)16(4)25-22(30)31-23(5,6)7/h8-12,14-16,18H,13H2,1-7H3,(H,24,27)(H,25,30)(H,26,28)/t15-,16-,18-/m0/s1
InChIKey
LVQZEPSBBOUHGD-BQFCYCMXSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)SCc1ccccc1)C(C)C)C)C
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.04346
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.2490618
LogD (pH = 7.4)
3.2490532
Log P
3.249062
Molar Refractivity
124.6873
Polarizability
49.16018
Polar Surface Area
113.6
Rotatable Bonds
12
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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