Molecule

ID:86938

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,10H2,1-2H3
InChIKey
QVDWKLDUBSJEOG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)OC
Isomeric Smiles
O=C(c1ccc(c(c1)N)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.98913026
LogD (pH = 7.4)
0.990113
Log P
0.99012554
Molar Refractivity
49.2469
Polarizability
18.429356
Polar Surface Area
61.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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