Molecule

ID:131169

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₃N₃O₄S
Molecular Mass
507.64432
Exact Mass
507.21917755
Charge
0
InChI
InChI=1S/C21H28N2O.C7H5NO3S/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9)
InChIKey
AOVWCKBXCSVODH-UHFFFAOYSA-N
Canonic Smiles
O=C1[N-]S(=O)(=O)c2c1cccc2.CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC
Isomeric Smiles
CC[N+](CC)(Cc1ccccc1)CC(=O)Nc1c(cccc1C)C.c1ccc2c(c1)C(=O)[N-]S2(=O)=O
Calculated Properties
JChem
Acid pKa
12.139892
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.405056
LogD (pH = 7.4)
0.40553752
Log P
0.40504986
Molar Refractivity
114.4558
Polarizability
39.03242
Polar Surface Area
29.1
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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