Molecule

ID:87487

General Information
Structure
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c10-9-7-8(1-2-11-9)12-3-5-13-6-4-12/h1-2,7H,3-6H2,(H2,10,11)
InChIKey
KEQRMEXRBFYCCN-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(c1)N1CCOCC1
Isomeric Smiles
N1(c2ccnc(c2)N)CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0790654
LogD (pH = 7.4)
-1.0236953
Log P
0.41064838
Molar Refractivity
52.4181
Polarizability
19.040321
Polar Surface Area
51.38
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
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Molecule Details
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References
Bioactivity
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