Molecule

ID:45341

General Information
Structure
Molecular Formula
C₇H₁₀BrNO
Molecular Mass
204.0644
Exact Mass
202.99457595
Charge
0
InChI
InChI=1S/C7H10BrNO/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3
InChIKey
JWPUEMZGYPSUBM-UHFFFAOYSA-N
Canonic Smiles
BrCCc1c(C)noc1C
Isomeric Smiles
n1oc(c(c1C)CCBr)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7300472
LogD (pH = 7.4)
1.7301203
Log P
1.7301213
Molar Refractivity
44.8466
Polarizability
16.29023
Polar Surface Area
26.03
Rotatable Bonds
2
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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