Molecule

ID:44541

General Information
Structure
Molecular Formula
C₁₀H₁₀BrNO₂
Molecular Mass
256.0959
Exact Mass
254.98949057
Charge
0
InChI
InChI=1S/C10H10BrNO2/c1-3-9-12-8-5-6(13-2)4-7(11)10(8)14-9/h4-5H,3H2,1-2H3
InChIKey
ZCGMDHWKJNIGBE-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(n1)cc(cc2Br)OC
Isomeric Smiles
n1c2c(oc1CC)c(cc(c2)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.75453
LogD (pH = 7.4)
2.754547
Log P
2.7545474
Molar Refractivity
55.8767
Polarizability
22.738348
Polar Surface Area
35.26
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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