Molecule

ID:74359

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₄
Molecular Mass
255.31014
Exact Mass
255.14705816
Charge
0
InChI
InChI=1S/C13H21NO4/c1-9-5-7-13(8-6-9,10(15)16)14-11(17)18-12(2,3)4/h5H,6-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
QHRVAAFYUFUMGU-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N(C1(CCC(=CC1)C)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0710993
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.81212735
LogD (pH = 7.4)
-0.863402
Log P
2.2534792
Molar Refractivity
67.329
Polarizability
26.163534
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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