Molecule

ID:13630

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₅O₃
Molecular Mass
281.31096
Exact Mass
281.14878949
Charge
0
InChI
InChI=1S/C12H19N5O3/c1-12(2,3)16-10-13-8(9(18)19)14-11(15-10)17-4-6-20-7-5-17/h4-7H2,1-3H3,(H,18,19)(H,13,14,15,16)
InChIKey
JYHIPRJWQJAKKM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(nc(n1)NC(C)(C)C)N1CCOCC1
Isomeric Smiles
n1c(nc(nc1C(=O)O)N1CCOCC1)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
-2.8894007
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-0.49672198
LogD (pH = 7.4)
-1.2752981
Log P
-0.4612065
Molar Refractivity
76.8332
Polarizability
27.093304
Polar Surface Area
100.47
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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