Molecule

ID:74575

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇NO₃
Molecular Mass
389.48678
Exact Mass
389.19909373
Charge
0
InChI
InChI=1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29)
InChIKey
DMSMXAUCEQPFBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cn(c2c1cccc2)C)CC(=O)c1ccc(cc1)C1CCCCC1
Isomeric Smiles
n1(cc(c2c1cccc2)C(CC(=O)c1ccc(cc1)C1CCCCC1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.1929054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.144572
LogD (pH = 7.4)
2.4317024
Log P
5.4699736
Molar Refractivity
114.1984
Polarizability
45.074112
Polar Surface Area
59.3
Rotatable Bonds
6
Lipinski's Rule of Five
false
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
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References
Bioactivity
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