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Chemical ID: 4782562
Chemical ID:
4782562
Name [?]:
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILES [?]:
c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
InChi [?]:
InChI=1/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:10,11,3,1,2,9,4,6,12,5,8,15,19,18,7,13,14,16,17/E:(16,17)(18,19)/rA:19nCCCCCCNCCCCCOOCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s5d8;s9;s10;s11;d12;s12;s8;d15;s15;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9Cl2NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64009 |
Area: | 459.073 |
Solvation: | -2.83673 |
Coulombic: | -65.2433 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.11 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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