Molecule

ID:3896

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₇NO₄
Molecular Mass
487.62978
Exact Mass
487.27225867
Charge
0
InChI
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m1/s1
InChIKey
KWLUIYFCMHKLKY-MUUNZHRXSA-N
Canonic Smiles
OC(=O)CC[C@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1
Isomeric Smiles
OC(=O)CC[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.260861
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.6326337
LogD (pH = 7.4)
3.9027698
Log P
6.8939314
Molar Refractivity
142.7421
Polarizability
55.78178
Polar Surface Area
75.63
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.79
LOG S
-7.18
Solubility (Water)
3.21e-05 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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