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Chemical ID: 5870817
Chemical ID:
5870817
Name [?]:
6-chloro-N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-2-oxo-chromene-3-carboxamide
SMILES [?]:
c1cc2c(cc1Cl)cc(c(=O)o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl
InChi [?]:
InChI=1/C20H11Cl3N2O3S/c21-12-1-3-16(23)10(5-12)7-14-9-24-20(29-14)25-18(26)15-8-11-6-13(22)2-4-17(11)28-19(15)27/h1-6,8-9H,7H2,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:25,1,26,2,23,5,21,8,18,22,4,24,6,19,9,27,3,13,10,16,29,7,28,17,15,14,11,12,20/rA:29nCCCCCCClCCCOOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s9;d10;s3s10;s9;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11Cl3N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3384 |
Area: | 661.118 |
Solvation: | -5.18954 |
Coulombic: | -44.9212 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 465.737 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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