Molecule

ID:107823

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃
Molecular Mass
149.19304
Exact Mass
149.09529737
Charge
0
InChI
InChI=1S/C8H11N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3,5-6H,4H2,1-2H3
InChIKey
LAXPFHMCFLHGKK-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=C1CC=C(C=C1)N(C)C
Isomeric Smiles
CN(C)C1=CCC(=[N+]=[N-])C=C1
Calculated Properties
JChem
Acid pKa
9.223608
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.2769102
LogD (pH = 7.4)
-1.2059747
Log P
-0.9612318
Molar Refractivity
46.7764
Polarizability
16.675032
Polar Surface Area
20.31
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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