Molecule

ID:102081

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClN₅O₂
Molecular Mass
313.7832
Exact Mass
313.13055259
Charge
0
InChI
InChI=1S/C13H19N5O2.ClH/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H
InChIKey
PYZACNCNNFUUDO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N.Cl
Isomeric Smiles
Cl.NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
14.981926
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-3.0383017
LogD (pH = 7.4)
-3.0359206
Log P
-0.622873
Molar Refractivity
85.8596
Polarizability
28.453653
Polar Surface Area
134.09
Rotatable Bonds
7
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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