Molecule

ID:101262

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄
Molecular Mass
291.30248
Exact Mass
291.12190604
Charge
0
InChI
InChI=1S/C12H15N3.C2H2O4/c1-13-8-11-2-4-12(5-3-11)9-15-7-6-14-10-15;3-1(4)2(5)6/h2-7,10,13H,8-9H2,1H3;(H,3,4)(H,5,6)
InChIKey
AIQAEMDKVTYASZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNCc1ccc(cc1)Cn1cncc1
Isomeric Smiles
n1cn(cc1)Cc1ccc(cc1)CNC.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.3621275
LogD (pH = 7.4)
-0.95390016
Log P
1.3612738
Molar Refractivity
61.7701
Polarizability
23.721334
Polar Surface Area
29.85
Rotatable Bonds
5
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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