Molecule

ID:131262

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₃O₅S
Molecular Mass
465.6061
Exact Mass
465.22974224
Charge
0
InChI
InChI=1S/C12H23N.C11H12N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;14-7-5-9(11(15)16)12(6-7)19-10-4-2-1-3-8(10)13(17)18/h11-13H,1-10H2;1-4,7,9,14H,5-6H2,(H,15,16)/t;7?,9-/m.0/s1
InChIKey
APVXEQLZSRIUHG-HZSUOFROSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC1CN([C@@H](C1)C(=O)O)Sc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])SN1CC(C[C@H]1C(=O)O)O.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.111264
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5364673
LogD (pH = 7.4)
-2.6360328
Log P
0.8237711
Molar Refractivity
67.137
Polarizability
26.497557
Polar Surface Area
106.59
Rotatable Bonds
6
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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