Molecule

ID:41172

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-13(2)8-9(7-11)10-5-3-4-6-12-10/h3-6,8H,1-2H3/b9-8+
InChIKey
HQVNVYFIPYMSHH-CMDGGOBGSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/c1ccccn1
Isomeric Smiles
c1cnc(cc1)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.180403
LogD (pH = 7.4)
1.1818451
Log P
1.1818634
Molar Refractivity
51.8984
Polarizability
19.442636
Polar Surface Area
39.92
Rotatable Bonds
2
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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