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Chemical ID: 5468088

Cc1cc(nn1C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]

Chemical ID:

5468088

Name [?]:

4-(acetoxymethyl)-8-[2-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

SMILES [?]:

Cc1cc(nn1C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H19N5O8S/c1-7-4-11(22(28)29)19-21(7)8(2)14(24)18-12-15(25)20-13(17(26)27)10(5-30-9(3)23)6-31-16(12)20/h4,8,12,16H,5-6H2,1-3H3,(H,18,24)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,8,25,3,21,19,2,7,23,18,4,12,17,9,15,13,26,11,5,14,6,29,24,10,16,27,28,30,31,22,20/E:(26,27)(28,29)/CRV:22.5/rA:31cCCCCNNCCCONCCNCOCCCSCOCOCCOON+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s23;s17;d26;s26;s4;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₅O₈S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	3

ZAP Information [?]

Total:	3.38875
Area:	668.656
Solvation:	-13.3276
Coulombic:	-99.4214

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.428
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	0.12
LogP (Chemaxon):	-0.47

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