Chemical ID: 4733637

c1cc(ccc1C(=O)CCC(=O)O)Br
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

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