Molecule

ID:58327

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-7-8-1-2-10-9(5-8)6-11-3-4-13-10/h1-2,5,7,11H,3-4,6H2
InChIKey
NRXCEWQBLXMIHP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)CNCCO2
Isomeric Smiles
c1c2c(ccc1C=O)OCCNC2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8915561
LogD (pH = 7.4)
-0.21907416
Log P
0.9149008
Molar Refractivity
50.3842
Polarizability
19.213533
Polar Surface Area
38.33
Rotatable Bonds
1
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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