Molecule

ID:125286

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₃
Molecular Mass
311.37494
Exact Mass
311.15214354
Charge
0
InChI
InChI=1S/C19H21NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3
InChIKey
HLRBSTGXOFUEHW-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCc2c3C1Cc1ccc(c(c1c3cc(c2)O)O)O
Isomeric Smiles
c1c2c3c(cc1O)c1c(ccc(O)c1O)CC3N(CC2)CCC
Calculated Properties
JChem
Acid pKa
6.3155923
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5764424
LogD (pH = 7.4)
1.8897367
Log P
2.0994103
Molar Refractivity
91.2416
Polarizability
35.90176
Polar Surface Area
63.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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