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Chemical ID: 5252036
Chemical ID:
5252036
Name [?]:
3-chloro-2-ethoxycarbonyl-benzoic acid
SMILES [?]:
CCOC(=O)c1c(cccc1Cl)C(=O)O
InChi [?]:
InChI=1/C10H9ClO4/c1-2-15-10(14)8-6(9(12)13)4-3-5-7(8)11/h3-5H,2H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,9,8,10,7,11,6,13,4,12,14,15,5,3/E:(12,13)/rA:15nCCOCOCCCCCCClCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s7;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9ClO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03912 |
Area: | 388.312 |
Solvation: | -2.66868 |
Coulombic: | -46.7595 |
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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