Molecule

ID:56018

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6,10H2,(H,11,13)
InChIKey
YECHMIOBPCMIGF-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)N
Isomeric Smiles
C(=O)(c1ccc(N)cc1)NCCO
Calculated Properties
JChem
Acid pKa
15.35232
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.47458112
LogD (pH = 7.4)
-0.47150517
Log P
-0.4714658
Molar Refractivity
51.0258
Polarizability
18.61871
Polar Surface Area
75.35
Rotatable Bonds
3
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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