Molecule

ID:122741

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKey
OYRHWCADEHSTBE-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1ccc(cn1)C(=O)O
Isomeric Smiles
N1(c2ncc(C(=O)O)cc2)CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
1.7881483
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5060413
LogD (pH = 7.4)
-1.4847606
Log P
-1.4207101
Molar Refractivity
66.6981
Polarizability
24.75534
Polar Surface Area
56.67
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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