Molecule

ID:16391

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₃
Molecular Mass
285.33766
Exact Mass
285.13649347
Charge
0
InChI
InChI=1S/C17H19NO3/c1-20-15-9-12-7-8-18-17(14(12)10-16(15)21-2)11-3-5-13(19)6-4-11/h3-6,9-10,17-19H,7-8H2,1-2H3
InChIKey
ZTQXEYAKPXBTSL-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCNC2c1ccc(cc1)O
Isomeric Smiles
c12C(c3ccc(cc3)O)NCCc1cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
9.5231905
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.021528697
LogD (pH = 7.4)
1.6666193
Log P
2.5092711
Molar Refractivity
81.8057
Polarizability
31.796791
Polar Surface Area
50.72
Rotatable Bonds
3
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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