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Chemical ID: 7213566
Chemical ID:
7213566
Name [?]:
7-amino-3-(chloro-difluoro-methyl)-N-(2,4-dichlorophenyl)-5-methyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3ccc(cc3Cl)Cl)N)C(F)(F)Cl
InChi [?]:
InChI=1/C16H10Cl3F2N3OS/c1-6-4-10(16(19,20)21)24-15-11(6)12(22)13(26-15)14(25)23-9-3-2-7(17)5-8(9)18/h2-5H,22H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,3,18,2,17,19,14,4,7,8,9,11,6,23,21,20,26,24,25,22,13,5,12,10/E:(20,21)/rA:26nCCCCNCCCCSCONCCCCCCClClNCFFCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s8;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10Cl3F2N3OS |
All Atoms: | 36 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.181 |
Area: | 590.603 |
Solvation: | -2.58407 |
Coulombic: | -58.4728 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.691 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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