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Chemical ID: 4729629
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
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Experimental Annotations
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Descriptor Annotations
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