Chemical ID: 5600069

Cc1c2cc(cnc2n(n1)C3CCS(=O)(=O)C3)C(=O)c4cc(ccc4O)F
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

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