Molecule

ID:62656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O
Molecular Mass
267.75452
Exact Mass
267.11383989
Charge
0
InChI
InChI=1S/C13H18ClN3O/c1-13(2,3)12(18)17-8-4-5-9(17)10-11(14)16-7-6-15-10/h6-7,9H,4-5,8H2,1-3H3
InChIKey
DILFRUJOGDMDLP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)N1CCCC1c1nccnc1Cl
Isomeric Smiles
N1(C(=O)C(C)(C)C)C(c2c(nccn2)Cl)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0291748
LogD (pH = 7.4)
2.029176
Log P
2.029176
Molar Refractivity
70.8907
Polarizability
27.561293
Polar Surface Area
46.09
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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