Molecule

ID:35607

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₄O
Molecular Mass
313.19358
Exact Mass
312.05857318
Charge
0
InChI
InChI=1S/C12H17BrN4O/c1-2-10(13)11(18)16-6-8-17(9-7-16)12-14-4-3-5-15-12/h3-5,10H,2,6-9H2,1H3
InChIKey
FWRXAXJDIDKPIS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)N1CCN(CC1)c1ncccn1)Br
Isomeric Smiles
c1(N2CCN(C(=O)C(Br)CC)CC2)ncccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7225854
LogD (pH = 7.4)
1.7246782
Log P
1.724705
Molar Refractivity
74.1728
Polarizability
27.680166
Polar Surface Area
49.33
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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