Chemical ID: 4782562

c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
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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