Chemical ID: 5038103

CCOC(=O)c1cccc(c1C(=O)OCC)Cl
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

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Descriptor Annotations

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