Molecule

ID:5899

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₃NO₄
Molecular Mass
363.49102
Exact Mass
363.24095854
Charge
0
InChI
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKey
SVQAZCRYIXURJT-IBGZPJMESA-N
Canonic Smiles
CCCCCCCCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
Isomeric Smiles
N(C(=O)CCCCCCCCCCC)[C@@H](Cc1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8478422
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6384923
LogD (pH = 7.4)
2.0514083
Log P
5.29455
Molar Refractivity
102.5769
Polarizability
40.274185
Polar Surface Area
86.63
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.9
LOG S
-4.93
Solubility (Water)
4.27e-03 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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