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Chemical ID: 5107212
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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