Molecule

ID:78624

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₄O₃
Molecular Mass
312.75208
Exact Mass
312.0989181
Charge
0
InChI
InChI=1S/C13H17ClN4O3/c14-5-4-13(19)17-7-1-6-16(8-9-17)12-3-2-11(10-15-12)18(20)21/h2-3,10H,1,4-9H2
InChIKey
RPUDKLHZAPTPFI-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)N1CCCN(CC1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(nc1)N1CCN(C(=O)CCCl)CCC1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.306195
LogD (pH = 7.4)
1.3063867
Log P
1.3063892
Molar Refractivity
80.6072
Polarizability
29.598742
Polar Surface Area
82.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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