Molecule

ID:112109

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃O
Molecular Mass
277.74934
Exact Mass
277.09818983
Charge
0
InChI
InChI=1S/C14H15N3O.ClH/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-15-11-17-13;/h1-7,10-11H,8-9H2,(H,15,17)(H,16,18);1H
InChIKey
UXBTVORDABUOGI-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1ccccc1)NCCc1c[nH]cn1.Cl
Isomeric Smiles
Cl.O=C(NCCc1c[nH]cn1)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
13.100799
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6881874
LogD (pH = 7.4)
1.4252807
Log P
1.4773074
Molar Refractivity
71.5234
Polarizability
26.983347
Polar Surface Area
57.78
Rotatable Bonds
5
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
References
Bioactivity
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