Molecule

ID:4384

General Information
Structure
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Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
InChIKey
JWPGJSVJDAJRLW-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(CCc2c(C1)cccc2)C(=N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.35
LogD (pH = 5.5)
-1.35
Log P
1.07
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
12.47
Polar Surface Area
53.11
Polarizability
19.46
Molar Refractivity
63.85
LOG S
-1.94
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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