Molecule

ID:4554

General Information
Structure
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
InChIKey
JAFHTIHHRCEJDS-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)NC(=N)N
Isomeric Smiles
C(=N)(Nc1ccc(cc1)CO)N
Calculated Properties
JChem
Acid pKa
15.101105
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.2347503
LogD (pH = 7.4)
-2.174903
Log P
0.17988907
Molar Refractivity
59.0077
Polarizability
17.624403
Polar Surface Area
82.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.3
LOG S
-2.28
Solubility (Water)
8.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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