Molecule

ID:132664

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₈N₄O₄S
Molecular Mass
538.70142
Exact Mass
538.26137672
Charge
0
InChI
InChI=1S/C17H15N3O4S.C12H23N/c21-17(22)14(9-11-10-18-13-6-2-1-5-12(11)13)19-25-16-8-4-3-7-15(16)20(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-8,10,14,18-19H,9H2,(H,21,22);11-13H,1-10H2/t14-;/m0./s1
InChIKey
QLCIBFSGUWUCDS-UQKRIMTDSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-].C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
2.4600112
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.7546531
LogD (pH = 7.4)
0.38831183
Log P
2.4360392
Molar Refractivity
104.4504
Polarizability
37.573963
Polar Surface Area
110.94
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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