Molecule
ID:12893
General Information
Molecular Formula
C₁₅H₁₇NO₂
Molecular Mass
243.30098
Exact Mass
243.12592879
Charge
0
InChI
InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
InChIKey
UORZCPZFZNBVDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Nc2c(C3C1CC=C3)ccc(c2C)C
Isomeric Smiles
c1(c2c(ccc1C)C1C(C(N2)C(=O)O)CC=C1)C
Calculated Properties
JChem
Acid pKa
4.798444
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.816001
LogD (pH = 7.4)
0.11642977
Log P
2.5488935
Molar Refractivity
73.0103
Polarizability
26.694414
Polar Surface Area
49.33
Rotatable Bonds
1
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
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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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