Molecule

ID:33772

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-8-4-3-5-14(6-8)7-10-9(2)17-13-11(10)12(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKey
OSKQYLXOUWEPMJ-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)Cc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)CN1CC(CCC1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5102146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.99327374
LogD (pH = 7.4)
-1.0095327
Log P
-0.9913297
Molar Refractivity
64.6902
Polarizability
24.148249
Polar Surface Area
66.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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