Chemical ID: 7005223

c1cc(ccc1CC(C(=O)O)Br)F
Chemical ID:
7005223
Name [?]:
2-bromo-3-(4-fluorophenyl)-propanoic acid
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)
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:13cCCCCCCCCCOOBrF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8BrFO2
All Atoms:21
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:6.08771
Area:351.813
Solvation:-2.70761
Coulombic:-31.024
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:247.061
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.39
LogP (Chemaxon):2.85

Name Annotations

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Descriptor Annotations

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