Molecule

ID:21280

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₃
Molecular Mass
275.34284
Exact Mass
275.15214354
Charge
0
InChI
InChI=1S/C16H21NO3/c1-19-16(18)14-9-12(10-17-14)20-15-8-4-6-11-5-2-3-7-13(11)15/h4,6,8,12,14,17H,2-3,5,7,9-10H2,1H3/t12?,14-/m0/s1
InChIKey
INMKIZFGLBRAPH-PYMCNQPYSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1cccc2c1CCCC2
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c3c(ccc2)CCCC3)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6064527
LogD (pH = 7.4)
2.6305583
Log P
2.687461
Molar Refractivity
75.8934
Polarizability
30.099438
Polar Surface Area
47.56
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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