Molecule

ID:36727

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-6-4-8-5-9(6)3-2-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKey
KVNCSOIPFLNYRX-UHFFFAOYSA-N
Canonic Smiles
Cc1cncn1CCC(=O)O
Isomeric Smiles
n1(c(cnc1)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2144012
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.81638974
LogD (pH = 7.4)
-1.1605542
Log P
-0.8395115
Molar Refractivity
39.8432
Polarizability
14.997008
Polar Surface Area
55.12
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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