Molecule

ID:34898

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇BrN₂
Molecular Mass
245.15938
Exact Mass
244.05751055
Charge
0
InChI
InChI=1S/C10H17BrN2/c1-7(2)5-6-13-9(4)10(11)8(3)12-13/h7H,5-6H2,1-4H3
InChIKey
ZDVUWUPSJNIEAF-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1nc(c(c1C)Br)C)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CCC(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.110917
LogD (pH = 7.4)
3.1116982
Log P
3.1117082
Molar Refractivity
70.7476
Polarizability
22.56599
Polar Surface Area
17.82
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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