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Chemical ID: 7222098
Chemical ID:
7222098
Name [?]:
2-bromo-3-(3,4-dichlorophenyl)-propanoate
SMILES [?]:
c1cc(c(cc1CC(C(=O)[O-])Br)Cl)Cl
InChi [?]:
InChI=1/C9H7BrCl2O2/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3H2,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,7,5,6,8,3,4,9,12,14,13,10,11/E:(13,14)/rA:14cCCCCCCCCCOO-BrClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6BrCl2O2- |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.8926 |
Area: | 403.199 |
Solvation: | -40.9726 |
Coulombic: | -4.31682 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 296.952 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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