Molecule

ID:6278

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₂N₂O₂
Molecular Mass
332.48028
Exact Mass
332.24637827
Charge
0
InChI
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1
InChIKey
SRTCYJVIMJMLJO-ZPOCGUEASA-N
Canonic Smiles
CCCCCC/C=C/[C@H]1[C@@H]2N=N[C@H]([C@@H]1/C=C/CCCCC(=O)O)C2
Isomeric Smiles
OC(=O)CCCC/C=C/[C@H]1[C@@H]2C[C@@H](N=N2)[C@@H]1/C=C/CCCCCC
Calculated Properties
JChem
Acid pKa
4.3868403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9305277
LogD (pH = 7.4)
2.1762
Log P
5.074463
Molar Refractivity
99.226
Polarizability
37.82976
Polar Surface Area
62.02
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.96
LOG S
-6.09
Solubility (Water)
2.70e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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