Molecule

ID:122007

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c19-15-13-3-1-2-4-14(13)17-10-18(15)9-11-5-7-12(8-6-11)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)
InChIKey
NBFRLAFUANZFTR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)Cn1cnc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(nc1)cccc2)CC1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.9238477
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66621447
LogD (pH = 7.4)
-0.9348699
Log P
1.9875875
Molar Refractivity
79.781
Polarizability
29.521118
Polar Surface Area
69.97
Rotatable Bonds
3
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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