Molecule

ID:77750

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃
Molecular Mass
225.71784
Exact Mass
225.10327521
Charge
0
InChI
InChI=1S/C11H16ClN3/c1-9-6-13-7-11(14-9)15-4-2-3-10(5-12)8-15/h6-7,10H,2-5,8H2,1H3
InChIKey
DTVYKEHYUMEUFH-UHFFFAOYSA-N
Canonic Smiles
ClCC1CCCN(C1)c1cncc(n1)C
Isomeric Smiles
n1c(cncc1C)N1CC(CCC1)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5459286
LogD (pH = 7.4)
1.5465732
Log P
1.5465814
Molar Refractivity
62.5723
Polarizability
23.58848
Polar Surface Area
29.02
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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