Chemical ID: 5107212

COc1ccc(cc1)CC(C(=O)O)Br
Chemical ID:
5107212
Name [?]:
2-bromo-3-(4-methoxyphenyl)-propanoic acid
SMILES [?]:
COc1ccc(cc1)CC(C(=O)O)Br
InChi [?]:
InChI=1/C10H11BrO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,9,6,3,10,11,14,12,13,2/E:(2,3)(4,5)(12,13)/rA:14cCOCCCCCCCCCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s10;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H11BrO3
All Atoms:14
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:6.31165
Area:382.561
Solvation:-3.25237
Coulombic:-34.2126
Bond Count [?]
All:14
Single:10
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:259.097
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.15
LogP (Chemaxon):2.46

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