Molecule

ID:43190

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂
Molecular Mass
258.31562
Exact Mass
258.13682783
Charge
0
InChI
InChI=1S/C15H18N2O2/c1-9(2)12-5-7-13(8-6-12)17-11(4)14(15(18)19)10(3)16-17/h5-9H,1-4H3,(H,18,19)
InChIKey
FWWCOCZDSBATDC-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)n1nc(c(c1C)C(=O)O)C)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.220494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84913254
LogD (pH = 7.4)
-0.17936282
Log P
2.8728914
Molar Refractivity
75.6079
Polarizability
28.703663
Polar Surface Area
55.12
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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