Molecule

ID:58774

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₃
Molecular Mass
285.33766
Exact Mass
285.13649347
Charge
0
InChI
InChI=1S/C17H19NO3/c1-11-9-13(17(2,3)4)5-6-14(11)21-15-10-12(16(19)20)7-8-18-15/h5-10H,1-4H3,(H,19,20)
InChIKey
MSZOAKXSWODGEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)Oc1ccc(cc1C)C(C)(C)C
Isomeric Smiles
c1(Oc2c(cc(C(C)(C)C)cc2)C)nccc(C(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.568338
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6403525
LogD (pH = 7.4)
1.2125032
Log P
4.5663786
Molar Refractivity
81.4187
Polarizability
31.136545
Polar Surface Area
59.42
Rotatable Bonds
4
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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