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Chemical ID: 4733637
Chemical ID:
4733637
Name [?]:
4-(4-bromophenyl)-4-oxo-butanoic acid
SMILES [?]:
c1cc(ccc1C(=O)CCC(=O)O)Br
InChi [?]:
InChI=1/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,10,6,3,7,11,14,8,12,13/E:(1,2)(3,4)(13,14)/rA:14nCCCCCCCOCCCOOBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9BrO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.18935 |
Area: | 390.672 |
Solvation: | -2.57744 |
Coulombic: | -33.8868 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.081 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.03 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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