Molecule

ID:34901

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈BrN₃
Molecular Mass
260.17402
Exact Mass
259.06840959
Charge
0
InChI
InChI=1S/C10H18BrN3/c1-8-10(11)9(2)14(12-8)7-5-6-13(3)4/h5-7H2,1-4H3
InChIKey
QMHKOKILDBXDKZ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCn1nc(c(c1C)Br)C)C
Isomeric Smiles
n1n(c(c(c1C)Br)C)CCCN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.8367196
LogD (pH = 7.4)
-0.65921736
Log P
1.5793942
Molar Refractivity
75.2099
Polarizability
24.094004
Polar Surface Area
21.06
Rotatable Bonds
4
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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