Chemical ID: 4554023

CCC(C)C(C(=O)O)NCc1c(ccc2c1occ(c2=O)Oc3ccc(cc3Cl)Cl)O
Chemical ID:
4554023
Name [?]:
2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxo-chromen-8-yl]methylamino]-3-methyl-pentanoic acid
SMILES [?]:
CCC(C)C(C(=O)O)NCc1c(ccc2c1occ(c2=O)Oc3ccc(cc3Cl)Cl)O
InChi [?]:
InChI=1/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,4,2,25,14,13,24,27,10,18,3,26,15,11,28,12,23,19,5,20,16,6,30,29,9,31,21,7,8,17,22/E:(28,29)/rA:31cCCCCCCOONCCCCCCCOCCCOOCCCCCCClClO/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s15s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s28;s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21Cl2NO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:11.1979
Area:666.04
Solvation:-5.4531
Coulombic:-76.8492
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:466.311
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.97
LogP (Chemaxon):2.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue