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Chemical ID: 3965915

c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)C(=O)N)C(=O)[O-])S(=O)(=O)[O-]

Chemical ID:

3965915

Name [?]:

4-[(4-carbamoyl-1-pyridyl)methyl]-7-oxo-8-(2-phenyl-2-sulfonato-acetyl)amino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate

SMILES [?]:

c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)C(=O)N)C(=O)[O-])S(=O)(=O)[O-]

InChi [?]:

InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1

InChi Info:

AuxInfo=1/2/N:1,2,6,3,5,23,25,22,26,20,18,4,24,17,11,16,7,27,8,14,12,30,29,10,21,13,28,9,15,31,32,34,35,36,19,33/E:(2,3)(4,5)(6,7)(8,9)(30,31)(32,33,34)/CRV:25+1,34-1,36.6/rA:36cCCCCCCCCONCCNCOCCCSCN+CCCCCCONCOO-SOOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s16;d30;s30;s7;d33;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₄O₈S_2-
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	3

ZAP Information [?]

Total:	-62.25
Area:	717.828
Solvation:	-80.1957
Coulombic:	-58.1835

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	531.54
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	-1.98
LogP (Chemaxon):	-4.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value