Molecule

ID:134017

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₉NO₆
Molecular Mass
401.53746
Exact Mass
401.27773797
Charge
0
InChI
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
InChIKey
ZZIKIHCNFWXKDY-GNTQXERDSA-N
Canonic Smiles
CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H](C(C(=O)O)(CO)N)O)O
Isomeric Smiles
CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H](C(CO)(C(=O)O)N)O)O
Calculated Properties
JChem
Acid pKa
2.0621011
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.4919639
LogD (pH = 7.4)
0.44911402
Log P
0.4920756
Molar Refractivity
109.3753
Polarizability
43.162376
Polar Surface Area
141.08
Rotatable Bonds
18
Lipinski's Rule of Five
true
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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