Molecule

ID:50043

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₄O₂
Molecular Mass
308.76338
Exact Mass
308.10400348
Charge
0
InChI
InChI=1S/C14H16N4O2.ClH/c1-20-10-4-2-9(3-5-10)16-14(19)13-11-8-15-7-6-12(11)17-18-13;/h2-5,15H,6-8H2,1H3,(H,16,19)(H,17,18);1H
InChIKey
ONZHMEKRAKCAOU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1n[nH]c2c1CNCC2.Cl
Isomeric Smiles
c1(c2c([nH]n1)CCNC2)C(=O)Nc1ccc(cc1)OC.Cl
Calculated Properties
JChem
Acid pKa
10.134873
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8154758
LogD (pH = 7.4)
-0.107472986
Log P
0.7682387
Molar Refractivity
77.9156
Polarizability
28.524311
Polar Surface Area
79.04
Rotatable Bonds
3
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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