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Chemical ID: 7221287

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4cccc(c4F)F)SC2)C(=O)[O-]

Chemical ID:

7221287

Name [?]:

7-(2,3-difluorobenzoyl)amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES [?]:

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4cccc(c4F)F)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C18H14F2N4O4S3/c1-7-22-23-18(31-7)30-6-8-5-29-16-12(15(26)24(16)13(8)17(27)28)21-14(25)9-3-2-4-10(19)11(9)20/h2-4,12,16H,5-6H2,1H3,(H,21,25)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,21,20,22,28,8,2,9,19,23,24,13,10,17,14,12,29,5,26,25,16,3,4,11,18,15,30,31,27,7,6/E:(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCCCCFFSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s23;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃F₂N₄O₄S_3-
All Atoms:	44
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-31.8306
Area:	658.732
Solvation:	-48.2989
Coulombic:	-49.2744

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	483.515
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.16
LogP (Chemaxon):	1.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value