Molecule

ID:117397

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
InChIKey
GHJPWSGXHWIAEQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=N)N
Isomeric Smiles
C(=N)(Nc1cc(OC)ccc1)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6244528
LogD (pH = 7.4)
-1.5243967
Log P
0.7895676
Molar Refractivity
58.655
Polarizability
17.686163
Polar Surface Area
71.13
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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