Molecule

ID:121743

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₄
Molecular Mass
369.45408
Exact Mass
369.19400835
Charge
0
InChI
InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)
InChIKey
QPNFUBAIQZJEPO-UHFFFAOYSA-N
Canonic Smiles
CCCCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)CCCC
Isomeric Smiles
C(=O)(c1c(cc(N(CCCC)CCCC)cc1)O)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.263744
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.132758
LogD (pH = 7.4)
2.7505393
Log P
5.2976184
Molar Refractivity
108.0464
Polarizability
40.77633
Polar Surface Area
77.84
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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