Molecule

ID:771

General Information
Structure
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Molecular Formula
C₂₂H₃₁N₃O₆S
Molecular Mass
465.56304
Exact Mass
465.19335673
Charge
0
InChI
InChI=1S/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)
InChIKey
KJABUVRFCPPJPD-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C1NC(C(S1)(C)C)C(=O)O)C(=O)NCCCCCC(=O)O)Cc1ccccc1
Isomeric Smiles
S1C(C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCCCCCC(=O)O)C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
2.9344923
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.7996843
LogD (pH = 7.4)
-4.5027285
Log P
-0.7185573
Molar Refractivity
119.0655
Polarizability
47.182297
Polar Surface Area
144.83
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
-4.17
Solubility (Water)
3.16e-02 g/l
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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