Molecule

ID:129965

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₃
Molecular Mass
327.4174
Exact Mass
327.18344367
Charge
0
InChI
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3
InChIKey
QEMSVZNTSXPFJA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(C(N1CCC(CC1)(O)c1ccccc1)C)O
Isomeric Smiles
c1cc(O)ccc1C(O)C(C)N1CCC(O)(CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.540815
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.66286975
LogD (pH = 7.4)
1.0385036
Log P
2.0620441
Molar Refractivity
95.1894
Polarizability
37.28923
Polar Surface Area
63.93
Rotatable Bonds
4
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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