Molecule

ID:48404

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃
Molecular Mass
199.68056
Exact Mass
199.08762514
Charge
0
InChI
InChI=1S/C9H14ClN3/c1-3-4-5-13(2)9-7-11-6-8(10)12-9/h6-7H,3-5H2,1-2H3
InChIKey
SCXGECSOVBOJFB-UHFFFAOYSA-N
Canonic Smiles
CN(c1cncc(n1)Cl)CCCC
Isomeric Smiles
n1c(N(CCCC)C)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.388521
LogD (pH = 7.4)
2.388523
Log P
2.388523
Molar Refractivity
56.226
Polarizability
20.83919
Polar Surface Area
29.02
Rotatable Bonds
4
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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