Molecule

ID:80275

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆BrN₅O₂
Molecular Mass
414.25594
Exact Mass
413.04873678
Charge
0
InChI
InChI=1S/C18H16BrN5O2/c19-12-2-3-15-13(10-12)14(11-22-15)16(25)17(26)23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,10-11,22H,6-9H2
InChIKey
WFTRYJQGICOVDL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)N1CCN(CC1)c1ncccn1
Isomeric Smiles
N1(C(=O)C(=O)c2c[nH]c3ccc(cc23)Br)CCN(c2ncccn2)CC1
Calculated Properties
JChem
Acid pKa
12.219335
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4898074
LogD (pH = 7.4)
2.491894
Log P
2.4919271
Molar Refractivity
101.7395
Polarizability
38.83249
Polar Surface Area
82.19
Rotatable Bonds
3
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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