Molecule

ID:102091

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₃O₄S₂
Molecular Mass
481.6717
Exact Mass
481.20689862
Charge
0
InChI
InChI=1S/C17H22N2O4S2.C6H13N/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3;7-6-4-2-1-3-5-6/h4-9,14,18H,10-11H2,1-3H3,(H,20,21);6H,1-5,7H2/t14-;/m0./s1
InChIKey
JVYRCTROPFAGGR-UQKRIMTDSA-N
Canonic Smiles
[NH3+]C1CCCCC1.CSCC[C@@H](C(=O)[O-])NS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CSCC[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)[O-].[NH3+]C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.4018352
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.51678413
LogD (pH = 7.4)
-0.7894367
Log P
1.239813
Molar Refractivity
112.4957
Polarizability
40.600216
Polar Surface Area
89.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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