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Chemical ID: 6850683
Chemical ID:
6850683
Name [?]:
7-(4-fluorophenyl)-4-(2-phenoxyethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1ccc(cc1)OCCn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F
InChi [?]:
InChI=1/C20H15FN2O2S/c21-15-8-6-14(7-9-15)17-12-26-19-18(17)20(24)23(13-22-19)10-11-25-16-4-2-1-3-5-16/h1-9,12-13H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,21,25,22,24,9,8,18,11,20,23,4,17,14,13,15,26,12,10,16,7,19/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCOCCNCNCCCOCCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15FN2O2S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8704 |
Area: | 549.663 |
Solvation: | -3.87116 |
Coulombic: | -35.5143 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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