Molecule

ID:109059

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/t10-;;/m0../s1
InChIKey
LQNWMEVQAWUIHX-XRIOVQLTSA-N
Canonic Smiles
NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N.O.Cl
Isomeric Smiles
O.Cl.NC(=N)NCCC[C@H](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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation