Molecule

ID:114500

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O
Molecular Mass
263.72276
Exact Mass
263.08253976
Charge
0
InChI
InChI=1S/C13H14ClN3O/c14-11-4-2-10(3-5-11)12-6-7-13(18)17(16-12)9-1-8-15/h2-7H,1,8-9,15H2
InChIKey
RQYPFNZFDUIPBL-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(ccc1=O)c1ccc(cc1)Cl
Isomeric Smiles
n1n(c(=O)ccc1c1ccc(cc1)Cl)CCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5578184
LogD (pH = 7.4)
-0.83182615
Log P
1.4505793
Molar Refractivity
73.2201
Polarizability
27.567549
Polar Surface Area
58.69
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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