Molecule

ID:131171

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
InChIKey
JVYRCTROPFAGGR-UHFFFAOYSA-N
Canonic Smiles
NC1CCCCC1.CSCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCSC)C(=O)O.C1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
3.4018352
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.51678413
LogD (pH = 7.4)
-0.7894367
Log P
1.239813
Molar Refractivity
101.6586
Polarizability
40.71103
Polar Surface Area
86.71
Rotatable Bonds
7
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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