Molecule

ID:131280

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀N₂O₂
Molecular Mass
390.5179
Exact Mass
390.23072821
Charge
0
InChI
InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+
InChIKey
JANPYFTYAGTSIN-FYJGNVAPSA-N
Canonic Smiles
CC(c1cc(/C=C(/C(=O)NCCCc2ccccc2)\C#N)cc(c1O)C(C)C)C
Isomeric Smiles
CC(C)c1cc(cc(c1O)C(C)C)/C=C(\C#N)/C(=O)NCCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
6.00
LogD (pH = 5.5)
6.01
Log P
6.01
Rotatable Bonds
8
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
9.39
Polar Surface Area
73.12
Polarizability
46.07
Molar Refractivity
119.16
LOG S
-6.30
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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