Molecule

ID:79817

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₄
Molecular Mass
379.4489
Exact Mass
379.17835829
Charge
0
InChI
InChI=1S/C23H25NO4/c25-21(26)23(13-7-1-2-8-14-23)24-22(27)28-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20H,1-2,7-8,13-15H2,(H,24,27)(H,25,26)
InChIKey
KTXGWSABCZHTNH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C1(C(=O)O)CCCCCC1)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.8652587
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3093417
LogD (pH = 7.4)
1.7173458
Log P
4.9485393
Molar Refractivity
105.7382
Polarizability
42.476418
Polar Surface Area
75.63
Rotatable Bonds
5
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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