Molecule

ID:67727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-12-3-2-9-7(6-12)4-8(10)5-11-9/h4-5H,2-3,6,10H2,1H3
InChIKey
YWVJXRLEURDFAJ-UHFFFAOYSA-N
Canonic Smiles
CN1Cc2cc(N)cnc2CC1
Isomeric Smiles
n1cc(cc2CN(CCc12)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3890634
LogD (pH = 7.4)
-1.9047103
Log P
-0.06224387
Molar Refractivity
49.876
Polarizability
18.65238
Polar Surface Area
42.15
Rotatable Bonds
0
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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