Molecule

ID:124143

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-8-3-1-2-7(6-8)9(13)11-4-5-12/h1-3,6,12H,4-5,10H2,(H,11,13)
InChIKey
GGNCHYPESPHBPJ-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cccc(c1)N
Isomeric Smiles
C(=O)(c1cc(N)ccc1)NCCO
Calculated Properties
JChem
Acid pKa
14.99013
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.47372252
LogD (pH = 7.4)
-0.4714943
Log P
-0.4714658
Molar Refractivity
51.0258
Polarizability
18.619528
Polar Surface Area
75.35
Rotatable Bonds
3
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
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References
Bioactivity
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