Molecule

ID:37135

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c1-4(2)5-3-6(11)10-7(8)9-5/h3-4H,1-2H3,(H3,8,9,10,11)
InChIKey
MNIKKPHWWBUBCL-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)N)C(C)C
Isomeric Smiles
n1c(nc(cc1O)C(C)C)N
Calculated Properties
JChem
Acid pKa
12.428837
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5650458
LogD (pH = 7.4)
1.5653718
Log P
1.56538
Molar Refractivity
43.456
Polarizability
15.749872
Polar Surface Area
72.03
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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