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Chemical ID: 6914740

c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnnn4CS(=O)(=O)O)C(=O)O)O

Chemical ID:

6914740

Name [?]:

8-(2-hydroxy-2-phenyl-acetyl)amino-7-oxo-4-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

SMILES [?]:

c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnnn4CS(=O)(=O)O)C(=O)O)O

InChi [?]:

InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,18,20,27,4,17,11,16,7,8,14,12,32,22,10,23,24,25,26,13,35,9,15,33,34,29,30,31,19,21,28/E:(2,3)(4,5)(28,29)(30,31,32)/CRV:35.6/rA:35cCCCCCCCCONCCNCOCCCSCSCNNNNCSOOOCOOO/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;s22s25;s26;s27;d28;d28;s28;s16;d32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₆O₈S₃
All Atoms:	53
Heavy Atoms:	35
Chiral Atoms:	3

ZAP Information [?]

Total:	9.94809
Area:	732.007
Solvation:	-8.3521
Coulombic:	-103.225

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	542.569
H-Bond Donors:	4
H-Bond Acceptors:	10
XLogP:	-2.53
LogP (Chemaxon):	-0.3

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