Molecule

ID:102669

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₇N₃O₄S
Molecular Mass
451.62258
Exact Mass
451.25047768
Charge
0
InChI
InChI=1S/C12H23N.C11H14N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-8(11(14)15)12-18-10-7-4-3-6-9(10)13(16)17/h11-13H,1-10H2;3-4,6-8,12H,2,5H2,1H3,(H,14,15)
InChIKey
WHBSGLKXXQLIEI-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)[NH2+]C1CCCCC1.CCCC(C(=O)[O-])NSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
CCCC(NSc1ccccc1[N+](=O)[O-])C(=O)[O-].C1CCC(CC1)[NH2+]C1CCCCC1
Calculated Properties
JChem
Acid pKa
2.1058137
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.74021685
LogD (pH = 7.4)
-0.4656588
Log P
1.4052591
Molar Refractivity
88.707
Polarizability
26.414753
Polar Surface Area
97.98
Rotatable Bonds
9
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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