Molecule

ID:25211

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄
Molecular Mass
152.19698
Exact Mass
152.1061964
Charge
0
InChI
InChI=1S/C7H12N4/c1-6-2-3-7(11-10-6)9-5-4-8/h2-3H,4-5,8H2,1H3,(H,9,11)
InChIKey
LPLWTVKVCSZUJY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nn1)NCCN
Isomeric Smiles
n1nc(ccc1NCCN)C
Calculated Properties
JChem
Acid pKa
19.134089
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.8268538
LogD (pH = 7.4)
-2.9786472
Log P
-0.82257456
Molar Refractivity
46.813
Polarizability
16.656082
Polar Surface Area
63.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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