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Chemical ID: 5600069
Chemical ID:
5600069
Name [?]:
[7-(1,1-dioxothiolan-3-yl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-3-yl]-(5-fluoro-2-hydroxy-phenyl)-methanone
SMILES [?]:
Cc1c2cc(cnc2n(n1)C3CCS(=O)(=O)C3)C(=O)c4cc(ccc4O)F
InChi [?]:
InChI=1/C18H16FN3O4S/c1-10-14-6-11(17(24)15-7-12(19)2-3-16(15)23)8-20-18(14)22(21-10)13-4-5-27(25,26)9-13/h2-3,6-8,13,23H,4-5,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,12,13,4,21,6,17,2,5,22,11,3,20,25,18,8,27,7,10,9,26,19,15,16,14/E:(25,26)/CRV:27.6/rA:27cCCCCCCNCNNCCCSOOCCOCCCCCCOF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s9;s11;s12;s13;d14;d14;s11s14;s5;d18;s18;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16FN3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.04434 |
Area: | 571.445 |
Solvation: | -6.24178 |
Coulombic: | -37.9057 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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