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Chemical ID: 5449590

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCn3cc(c(n3)OC)[N+](=O)[O-])SC1)C(=O)O

Chemical ID:

5449590

Name [?]:

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

SMILES [?]:

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCn3cc(c(n3)OC)[N+](=O)[O-])SC1)C(=O)O

InChi [?]:

InChI=1/C17H19N5O9S/c1-8(23)31-6-9-7-32-16-12(15(25)21(16)13(9)17(26)27)18-11(24)3-4-20-5-10(22(28)29)14(19-20)30-2/h5,12,16H,3-4,6-7H2,1-2H3,(H,18,24)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,24,16,17,19,5,29,2,6,20,14,10,7,21,11,9,30,13,22,18,8,25,3,15,12,31,32,26,27,23,4,28/E:(26,27)(28,29)/CRV:22.5/rA:32cCCOOCCCNCCCONCOCCNCCCNOCN+OO-SCCOO/rB:s1;d2;s2;s4;s5;d6;s7;s8;s9;s8s10;d11;s10;s13;d14;s14;s16;s17;s18;d19;s20;s18d21;s21;s23;s20;d25;s25;s9;s6s28;s7;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₅O₉S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	3.64689
Area:	689.806
Solvation:	-13.5983
Coulombic:	-106.347

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.427
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	-0.24
LogP (Chemaxon):	-1.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value