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Chemical ID: 4554023
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
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Experimental Annotations
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Descriptor Annotations
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