Molecule

ID:67168

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₅O₄
Molecular Mass
343.76612
Exact Mass
343.10473176
Charge
0
InChI
InChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3
InChIKey
SIEVKGIBOLXNCK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncnc(c1[N+](=O)[O-])Cl)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)c1ncnc(c1[N+](=O)[O-])Cl)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.2637074
LogD (pH = 7.4)
2.2637076
Log P
2.2637076
Molar Refractivity
85.4015
Polarizability
31.490484
Polar Surface Area
101.7
Rotatable Bonds
4
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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