Molecule

ID:132868

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₇S
Molecular Mass
412.45736
Exact Mass
412.13042212
Charge
0
InChI
InChI=1S/C12H16N2S.C6H8O7/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9H,3,7-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b5-4+;
InChIKey
OLOCXIJVDIVAHH-FXRZFVDSSA-N
Canonic Smiles
CN1CCCN=C1/C=C/c1sccc1C.OC(=O)CC(C(=O)O)(CC(=O)O)O
Isomeric Smiles
Cc1ccsc1/C=C/C1=NCCCN1C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.062200725
LogD (pH = 7.4)
0.11304529
Log P
2.476971
Molar Refractivity
66.8548
Polarizability
24.59202
Polar Surface Area
15.6
Rotatable Bonds
7
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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