Molecule

ID:4614

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₉NO₃
Molecular Mass
341.52856
Exact Mass
341.29299411
Charge
0
InChI
InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1
InChIKey
BLTCBVOJNNKFKC-KTEGJIGUSA-N
Canonic Smiles
CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O
Isomeric Smiles
O=C(C)N[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)CO
Calculated Properties
JChem
Acid pKa
13.590839
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.3854265
LogD (pH = 7.4)
4.3854265
Log P
4.3854265
Molar Refractivity
101.3358
Polarizability
39.77093
Polar Surface Area
69.56
Rotatable Bonds
16
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.27
LOG S
-5.06
Solubility (Water)
2.96e-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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