Molecule

ID:5540

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇NO₄
Molecular Mass
381.46478
Exact Mass
381.19400835
Charge
0
InChI
InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1
InChIKey
OBWILOKKNDYPLX-HBMCJLEFSA-N
Canonic Smiles
OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)[C@@H]1C[C@@H]([C@H](CC1)c1ccc(cc1)C(=O)NCCCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.14069
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.903286
LogD (pH = 7.4)
0.20533799
Log P
3.278267
Molar Refractivity
107.9998
Polarizability
41.415207
Polar Surface Area
86.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.3
LOG S
-5.11
Solubility (Water)
2.98e-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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