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Chemical ID: 5038122
Chemical ID:
5038122
Name [?]:
2-chloro-6-ethoxycarbonyl-benzoic acid
SMILES [?]:
CCOC(=O)c1cccc(c1C(=O)O)Cl
InChi [?]:
InChI=1/C10H9ClO4/c1-2-15-10(14)6-4-3-5-7(11)8(6)9(12)13/h3-5H,2H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,10,11,12,4,15,13,14,5,3/E:(12,13)/rA:15nCCOCOCCCCCCCOOCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s12;s10;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9ClO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23013 |
Area: | 390.958 |
Solvation: | -2.54382 |
Coulombic: | -46.8839 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.629 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.62 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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