Molecule

ID:65883

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₂
Molecular Mass
220.22788
Exact Mass
220.09602564
Charge
0
InChI
InChI=1S/C10H12N4O2/c15-9-7-1-2-11-8(7)12-10(13-9)14-3-5-16-6-4-14/h1-2H,3-6H2,(H2,11,12,13,15)
InChIKey
LHATWMRRTPOZNQ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(nc2c1cc[nH]2)N1CCOCC1
Isomeric Smiles
C1CN(CCO1)c1nc2c(c(=O)[nH]1)cc[nH]2
Calculated Properties
JChem
Acid pKa
10.843083
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6481617
LogD (pH = 7.4)
-0.019672623
Log P
-0.012678231
Molar Refractivity
59.3446
Polarizability
21.24119
Polar Surface Area
69.72
Rotatable Bonds
1
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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