Chemical ID: 6875289

CCC(C(=O)[O-])n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)F
Chemical ID:
6875289
Name [?]:
2-[7-(4-fluorophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)[O-])n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)F
InChi [?]:
InChI=1/C17H15FN2O3S/c1-3-12(17(22)23)20-8-19-15-14(16(20)21)13(9(2)24-15)10-4-6-11(18)7-5-10/h4-8,12H,3H2,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,2,19,23,20,22,8,15,18,21,3,14,11,10,12,4,24,9,7,13,5,6,16/E:(4,5)(6,7)(22,23)/rA:24cCCCCOO-NCNCCCOCCSCCCCCCCF/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s15;s14;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14FN2O3S-
All Atoms:38
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:-31.1042
Area:507.86
Solvation:-43.8007
Coulombic:-28.1934
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:345.369
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.84
LogP (Chemaxon):3.33

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