Molecule

ID:5234

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₃
Molecular Mass
305.41188
Exact Mass
305.19909373
Charge
0
InChI
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKey
ZLZXUNHJWVLGTE-DLBZAZTESA-N
Canonic Smiles
CCCC[C@H](NC(=O)O[C@@H](C(C)C)Cc1ccccc1)C=O
Isomeric Smiles
CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
Calculated Properties
JChem
Acid pKa
14.01361
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4296746
LogD (pH = 7.4)
4.429674
Log P
4.4296746
Molar Refractivity
87.1473
Polarizability
34.39762
Polar Surface Area
55.4
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.7
LOG S
-4.5
Solubility (Water)
9.58e-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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