Chemical ID: 7213647

CC1=C(N2C(C(C2=O)NC(=O)c3ccc(cc3)F)SC1)C(=O)[O-]
Chemical ID:
7213647
Name [?]:
7-(4-fluorobenzoyl)amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3ccc(cc3)F)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C15H13FN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-2-4-9(16)5-3-8/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,13,17,14,16,20,2,12,15,6,3,10,7,5,21,18,9,4,11,8,22,23,19/E:(2,3)(4,5)(21,22)/rA:23cCCCNCCCONCOCCCCCCFSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;s2s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12FN2O4S-
All Atoms:35
Heavy Atoms:23
Chiral Atoms:2
ZAP Information [?]
Total:-34.7995
Area:491.091
Solvation:-47.0768
Coulombic:-40.1061
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:335.331
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.9
LogP (Chemaxon):1.04

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Descriptor Annotations

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