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Chemical ID: 6430473
Chemical ID:
6430473
Name [?]:
2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)-2-thienyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
c1cc(sc1c2c(cc(cc2Cl)Cl)Cl)C3C(=C(OC4=C3C(=O)CCC4)N)C#N
InChi [?]:
InChI=1/C20H13Cl3N2O2S/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(28-16)17-10(8-24)20(25)27-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2
InChi Info:
AuxInfo=1/0/N:24,23,25,2,1,8,10,27,9,16,7,11,21,19,3,5,15,6,20,17,13,14,12,28,26,22,18,4/E:(6,7)(11,12)(22,23)/rA:28cCCCSCCCCCCCClClClCCCOCCCOCCCNCN/rB:s1;d2;s3;d1s4;s5;s6;d7;s8;d9;d6s10;s11;s9;s7;s3;s15;d16;s17;s18;s15d19;s20;d21;s21;s23;s19s24;s17;s16;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13Cl3N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5247 |
Area: | 594.869 |
Solvation: | -3.34707 |
Coulombic: | -35.3168 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 451.754 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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