Molecule
ID:121752
General Information
Molecular Formula
C₂₁H₂₇NO₂
Molecular Mass
325.44458
Exact Mass
325.20417911
Charge
0
InChI
InChI=1S/C21H27NO2/c1-20(2,3)15-11-16(21(4,5)6)19(24)17(12-15)22-13-14-9-7-8-10-18(14)23/h7-13,23-24H,1-6H3/b22-13+
InChIKey
FYIGTRINSIJEDN-LPYMAVHISA-N
Canonic Smiles
Oc1ccccc1/C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Isomeric Smiles
c1(c(c(/N=C/c2c(O)cccc2)cc(c1)C(C)(C)C)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.667657
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.330188
LogD (pH = 7.4)
6.307549
Log P
6.3304887
Molar Refractivity
102.6812
Polarizability
38.268505
Polar Surface Area
52.82
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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