Molecule

ID:104838

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂BrN₅O₃
Molecular Mass
364.23878
Exact Mass
363.09060159
Charge
0
InChI
InChI=1S/C12H21N5O3.BrH/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8;/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20);1H
InChIKey
WSMPABBFCFUXFV-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)N.Br
Isomeric Smiles
Br.NCCCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5295298
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-7.093326
LogD (pH = 7.4)
-5.0149236
Log P
-4.341631
Molar Refractivity
72.6686
Polarizability
28.554354
Polar Surface Area
147.12
Rotatable Bonds
9
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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