Chemical ID: 4729629

COc1ccc(c(c1)C(=O)OC)Br
Chemical ID:
4729629
Name [?]:
methyl 2-bromo-5-methoxy-benzoate
SMILES [?]:
COc1ccc(c(c1)C(=O)OC)Br
InChi [?]:
InChI=1/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,4,5,8,3,7,6,9,13,10,2,11/rA:13nCOCCCCCCCOOCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s6;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9BrO3
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.00045
Area:354.838
Solvation:-2.87049
Coulombic:-26.5891
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:245.07
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.67
LogP (Chemaxon):2.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue