Molecule

ID:48472

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c16-8-7-14-3-5-15(6-4-14)11-9-10(12(17)18)1-2-13-11/h1-2,9,16H,3-8H2,(H,17,18)
InChIKey
OXCJSXYBWQKETM-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1nccc(c1)C(=O)O
Isomeric Smiles
c1(N2CCN(CC2)CCO)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.7292585
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.5957043
LogD (pH = 7.4)
-2.348123
Log P
-2.227931
Molar Refractivity
68.2418
Polarizability
25.408878
Polar Surface Area
76.9
Rotatable Bonds
4
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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