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Chemical ID: 7213173

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4cnn(c4)C)SC2)C(=O)[O-]

Chemical ID:

7213173

Name [?]:

7-(1-methylpyrazol-4-yl)carbonylamino-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)c4cnn(c4)C)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C16H16N6O4S3/c1-7-19-20-16(29-7)28-6-9-5-27-14-10(13(24)22(14)11(9)15(25)26)18-12(23)8-3-17-21(2)4-8/h3-4,10,14H,5-6H2,1-2H3,(H,18,23)(H,25,26)/p-1

InChi Info:

AuxInfo=1/1/N:1,24,20,23,26,8,2,19,9,13,10,17,14,12,27,5,21,16,3,4,22,11,18,15,28,29,25,7,6/E:(25,26)/rA:29cCCNNCSSCCCNCCCONCOCCNNCCSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d19s22;s22;s12;s9s25;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₆O₄S_3-
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	-31.0939
Area:	654.907
Solvation:	-47.4665
Coulombic:	-44.8376

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.526
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.34
LogP (Chemaxon):	-0.87

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