Molecule

ID:59364

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₃
Molecular Mass
273.32696
Exact Mass
273.13649347
Charge
0
InChI
InChI=1S/C16H19NO3/c18-15-2-1-13(6-14(15)17(19)20)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKey
DPVIOSXCEWUDET-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C1C2CC3CC1CC(C2)(C3)c1ccc(c(c1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
6.6448293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9285357
LogD (pH = 7.4)
3.1544545
Log P
3.9583066
Molar Refractivity
76.0717
Polarizability
28.950542
Polar Surface Area
66.05
Rotatable Bonds
2
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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