Molecule

ID:122687

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClN₃O₂
Molecular Mass
299.79638
Exact Mass
299.14005464
Charge
0
InChI
InChI=1S/C14H21N3O2.ClH/c1-11(18)16-13-8-5-4-7-12(13)14(19)15-9-6-10-17(2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,19)(H,16,18);1H
InChIKey
NEIXLUKDTBTBAE-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1ccccc1NC(=O)C)C.Cl
Isomeric Smiles
c1(c(NC(=O)C)cccc1)C(=O)NCCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
12.770378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.309972
LogD (pH = 7.4)
-0.87876815
Log P
1.0138768
Molar Refractivity
77.7806
Polarizability
28.775436
Polar Surface Area
61.44
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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