Molecule

ID:18109

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13)
InChIKey
JPFHYMMFZMXFMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n(C)nc2c1CCCC2
Isomeric Smiles
c1(n(nc2c1CCCC2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3507612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8536677
LogD (pH = 7.4)
-2.1156523
Log P
1.3048601
Molar Refractivity
59.1535
Polarizability
17.766054
Polar Surface Area
55.12
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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