Molecule

ID:88884

General Information
Structure
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6,10H2,(H,11,12)
InChIKey
HSJPRHDSBNINIJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C1=NCCN1
Isomeric Smiles
N1=C(c2ccc(cc2)N)NCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.020531
LogD (pH = 7.4)
-1.9559103
Log P
0.39454886
Molar Refractivity
49.7183
Polarizability
18.112902
Polar Surface Area
50.41
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
References
Bioactivity
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