Molecule
ID:123743
General Information
Molecular Formula
C₁₄H₁₈N₂O₃
Molecular Mass
262.30432
Exact Mass
262.13174245
Charge
0
InChI
InChI=1S/C14H18N2O3/c17-12(16-11-6-2-5-9-15-11)10-14(13(18)19)7-3-1-4-8-14/h2,5-6,9H,1,3-4,7-8,10H2,(H,18,19)(H,15,16,17)
InChIKey
IDWHUBRFABHXIU-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1(CCCCC1)C(=O)O)Nc1ccccn1
Isomeric Smiles
C1(C(=O)O)(CC(=O)Nc2ncccc2)CCCCC1
Calculated Properties
JChem
Acid pKa
3.4500582
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.88407457
LogD (pH = 7.4)
-0.7468427
Log P
1.64461
Molar Refractivity
71.0472
Polarizability
27.016142
Polar Surface Area
79.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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