Molecule

ID:72154

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂
Molecular Mass
208.21718
Exact Mass
208.09602564
Charge
0
InChI
InChI=1S/C9H12N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)(H3,10,11,12,13)
InChIKey
NKUGEHQZWWVAME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC=CCC1c1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)C1C(C(=O)O)CC=CC1
Calculated Properties
JChem
Acid pKa
3.382296
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.723316
LogD (pH = 7.4)
-2.311268
Log P
-0.045335446
Molar Refractivity
56.2763
Polarizability
19.908718
Polar Surface Area
104.89
Rotatable Bonds
2
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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