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Chemical ID: 6767124
Chemical ID:
6767124
Name [?]:
N-(2-chlorophenyl)-3-[(2-fluorophenyl)methyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide
SMILES [?]:
Cc1c2c(ncn(c2=O)Cc3ccccc3F)sc1C(=O)Nc4ccccc4Cl
InChi [?]:
InChI=1/C21H15ClFN3O2S/c1-12-17-20(29-18(12)19(27)25-16-9-5-3-7-14(16)22)24-11-26(21(17)28)10-13-6-2-4-8-15(13)23/h2-9,11H,10H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,26,14,25,12,27,15,24,10,6,2,11,28,16,23,3,19,20,4,8,29,17,5,22,7,21,9,18/rA:29nCCCCNCNCOCCCCCCCFSCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s16;s4;d2s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClFN3O2S |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0168 |
Area: | 599.46 |
Solvation: | -3.96965 |
Coulombic: | -48.6303 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 427.88 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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