Molecule

ID:70939

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-2-12-6-7-5-8(10)3-4-9(7)11-12/h3-6H,2,10H2,1H3
InChIKey
NADLTKBISYYXOX-UHFFFAOYSA-N
Canonic Smiles
CCn1cc2c(n1)ccc(c2)N
Isomeric Smiles
n1n(cc2cc(ccc12)N)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3005639
LogD (pH = 7.4)
1.3042675
Log P
1.304315
Molar Refractivity
60.4886
Polarizability
19.416506
Polar Surface Area
43.84
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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