Molecule

ID:48498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c16-9-8-14-4-6-15(7-5-14)11-10(12(17)18)2-1-3-13-11/h1-3,16H,4-9H2,(H,17,18)
InChIKey
CQRGFILLDOIDOS-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
2.216783
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.4479742
LogD (pH = 7.4)
-2.5353017
Log P
-2.329093
Molar Refractivity
68.2418
Polarizability
25.409777
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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