Molecule

ID:6126

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
InChIKey
YVABESCRHMBHJD-FUQNVFFISA-N
Canonic Smiles
O=C[C@@]1(NC(=O)[C@H]2[C@]1(C)OCC2)[C@H]([C@H]1CCCC=C1)O
Isomeric Smiles
C1O[C@@]2(C)[C@H](C(=O)N[C@@]2([C@H]([C@@H]2C=CCCC2)O)C=O)C1
Calculated Properties
JChem
Acid pKa
10.764702
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.22385696
LogD (pH = 7.4)
0.22369294
Log P
0.22385907
Molar Refractivity
73.391
Polarizability
28.570236
Polar Surface Area
75.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.67
LOG S
-2.13
Solubility (Water)
2.09e+00 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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