Molecule

ID:132026

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂ClN₅O₅
Molecular Mass
387.81868
Exact Mass
387.13094651
Charge
0
InChI
InChI=1S/C15H21N5O5.ClH/c1-8(16)13(21)17-9(2)14(22)18-10(3)15(23)19-11-4-6-12(7-5-11)20(24)25;/h4-10H,16H2,1-3H3,(H,17,21)(H,18,22)(H,19,23);1H
InChIKey
HVTGUWFACBETID-UHFFFAOYSA-N
Canonic Smiles
O=C(C(NC(=O)C(NC(=O)C(N)C)C)C)Nc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
CC(C(=O)NC(C)C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl
Calculated Properties
JChem
Acid pKa
11.621655
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.7332149
LogD (pH = 7.4)
-1.0443531
Log P
-0.27746323
Molar Refractivity
90.6941
Polarizability
34.030636
Polar Surface Area
159.14
Rotatable Bonds
7
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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