Molecule

ID:122743

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClN₄O₂
Molecular Mass
348.82724
Exact Mass
348.13530361
Charge
0
InChI
InChI=1S/C17H20N4O2.ClH/c1-21(2)11-10-19-17(23)14-7-3-4-8-15(14)20-16(22)13-6-5-9-18-12-13;/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,22);1H
InChIKey
IPDLLIXXYPJMGF-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1ccccc1NC(=O)c1cccnc1)C.Cl
Isomeric Smiles
c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
10.057507
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3011222
LogD (pH = 7.4)
0.45047852
Log P
1.4337739
Molar Refractivity
91.4288
Polarizability
33.76528
Polar Surface Area
74.33
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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