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Chemical ID: 5038103
Chemical ID:
5038103
Name [?]:
diethyl 3-chlorobenzene-1,2-dicarboxylate
SMILES [?]:
CCOC(=O)c1cccc(c1C(=O)OCC)Cl
InChi [?]:
InChI=1/C12H13ClO4/c1-3-16-11(14)8-6-5-7-9(13)10(8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,8,7,9,6,10,11,4,12,17,5,13,3,14/rA:17nCCOCOCCCCCCCOOCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s12;s14;s15;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4978 |
Area: | 442.457 |
Solvation: | -2.56363 |
Coulombic: | -39.4154 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.682 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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