Chemical ID: 5236666

c1cc(c(cc1Cl)CC(=O)O)C(=O)O
Chemical ID:
5236666
Name [?]:
2-(carboxymethyl)-4-chloro-benzoic acid
SMILES [?]:
c1cc(c(cc1Cl)CC(=O)O)C(=O)O
InChi [?]:
InChI=1/C9H7ClO4/c10-6-1-2-7(9(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,8,4,6,3,9,12,7,10,11,13,14/E:(11,12)(13,14)/rA:14nCCCCCCClCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7ClO4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:6.38939
Area:364.685
Solvation:-2.72774
Coulombic:-53.7769
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:214.602
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.69
LogP (Chemaxon):1.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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