Chemical ID: 4696119

CC(=O)C=Cc1c(nc2n1ccs2)c3ccc(cc3)F
Chemical ID:
4696119
Name [?]:
4-[7-(4-fluorophenyl)-2-thia-5,8-diazabicyclo[3.3.0]octa-3,6,8-trien-6-yl]but-3-en-2-one
SMILES [?]:
CC(=O)C=Cc1c(nc2n1ccs2)c3ccc(cc3)F
InChi [?]:
InChI=1/C15H11FN2OS/c1-10(19)2-7-13-14(11-3-5-12(16)6-4-11)17-15-18(13)8-9-20-15/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,15,19,16,18,5,11,12,2,14,17,6,7,9,20,8,10,3,13/E:(3,4)(5,6)/rA:20nCCOCCCCNCNCCSCCCCCCF/rB:s1;d2;s2;w4;s5;d6;s7;d8;s6s9;s10;d11;s9s12;s7;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11FN2OS
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:7.24288
Area:441.225
Solvation:-3.78774
Coulombic:-22.469
Bond Count [?]
All:22
Single:14
Double:8
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:286.325
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.54
LogP (Chemaxon):3.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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