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Chemical ID: 7125205
Chemical ID:
7125205
Name [?]:
2-bromo-3-(4-fluorophenyl)-propanoate
SMILES [?]:
c1cc(ccc1CC(C(=O)[O-])Br)F
InChi [?]:
InChI=1/C9H8BrFO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5H2,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,12,13,10,11/E:(1,2)(3,4)(12,13)/rA:13cCCCCCCCCCOO-BrF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7BrFO2- |
All Atoms: | 20 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.6256 |
Area: | 349.246 |
Solvation: | -42.3568 |
Coulombic: | -6.16898 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.053 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.91 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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