Molecule

ID:41468

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O₂
Molecular Mass
184.19578
Exact Mass
184.09602564
Charge
0
InChI
InChI=1S/C7H12N4O2/c1-4-5(2-3-12)6(13)11(10-4)7(8)9/h10,12H,2-3H2,1H3,(H3,8,9)
InChIKey
BUUBDDAVRQDZCO-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)C(=N)N
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCO)C(=N)N
Calculated Properties
JChem
Acid pKa
3.2467458
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.756175
LogD (pH = 7.4)
-2.9874134
Log P
-2.016914
Molar Refractivity
69.1842
Polarizability
17.57398
Polar Surface Area
102.44
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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