Molecule

ID:135505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClN₅O₃
Molecular Mass
331.79848
Exact Mass
331.14111727
Charge
0
InChI
InChI=1S/C13H19N5O2.ClH.H2O/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;1H2
InChIKey
LQNWMEVQAWUIHX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N.O.Cl
Isomeric Smiles
c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)N.O.Cl
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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