Molecule

ID:44952

General Information
Structure
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c1-13-10(14-2)9-4-7-8(15-9)3-6(11)5-12-7/h3-5,10H,1-2H3
InChIKey
RYFJQGIXXKWTRM-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc2c(o1)cc(cn2)Br)OC
Isomeric Smiles
c1(cnc2c(c1)oc(c2)C(OC)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1439655
LogD (pH = 7.4)
2.14398
Log P
2.1439803
Molar Refractivity
57.2187
Polarizability
23.567175
Polar Surface Area
44.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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