Molecule

ID:127211

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c10-8(11)6-3-1-5-2-4-7(6)9-5/h3,5,7,9H,1-2,4H2,(H,10,11)/t5-,7-/m1/s1
InChIKey
ZAZOGAHQAWUCJK-IYSWYEEDSA-N
Canonic Smiles
OC(=O)C1=CC[C@H]2N[C@@H]1CC2
Isomeric Smiles
OC(=O)C1=CC[C@@H]2CC[C@H]1N2
Calculated Properties
JChem
Acid pKa
3.710198
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.065287
LogD (pH = 7.4)
-2.0600939
Log P
-2.0598822
Molar Refractivity
40.6786
Polarizability
15.820687
Polar Surface Area
49.33
Rotatable Bonds
1
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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