Molecule

ID:55595

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂N₃
Molecular Mass
210.10422
Exact Mass
209.04865279
Charge
0
InChI
InChI=1S/C7H11N3.2ClH/c1-2-7-9-4-3-6(5-8)10-7;;/h3-4H,2,5,8H2,1H3;2*1H
InChIKey
HDIRGZBKBJGXQZ-UHFFFAOYSA-N
Canonic Smiles
CCc1nccc(n1)CN.Cl.Cl
Isomeric Smiles
n1c(nccc1CN)CC.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2537246
LogD (pH = 7.4)
-0.57153016
Log P
0.49492735
Molar Refractivity
39.9248
Polarizability
15.507778
Polar Surface Area
51.8
Rotatable Bonds
2
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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