Molecule

ID:37843

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃O₃
Molecular Mass
297.73744
Exact Mass
297.08801907
Charge
0
InChI
InChI=1S/C13H15N3O3.ClH/c1-14-8-7-11-15-12(19-16-11)9-3-5-10(6-4-9)13(17)18-2;/h3-6,14H,7-8H2,1-2H3;1H
InChIKey
ZSACVGHILQWXIA-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)c1ccc(cc1)C(=O)OC.Cl
Isomeric Smiles
n1oc(nc1CCNC)c1ccc(cc1)C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1703045
LogD (pH = 7.4)
0.10409875
Log P
2.0856366
Molar Refractivity
81.2591
Polarizability
27.124199
Polar Surface Area
77.25
Rotatable Bonds
6
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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