Molecule

ID:40115

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₄
Molecular Mass
110.11724
Exact Mass
110.05924621
Charge
0
InChI
InChI=1S/C4H6N4/c1-2-3(1)4-5-7-8-6-4/h3H,1-2H2,(H,5,6,7,8)
InChIKey
JOMBXHCJYIMCPC-UHFFFAOYSA-N
Canonic Smiles
n1[nH]nc(n1)C1CC1
Isomeric Smiles
c1(nn[nH]n1)C1CC1
Calculated Properties
JChem
Acid pKa
7.3638883
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.81873953
LogD (pH = 7.4)
0.5180851
Log P
0.82447374
Molar Refractivity
30.0327
Polarizability
10.168757
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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