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Chemical ID: 3965887

Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)OC=O)SC2)C(=O)O

Chemical ID:

3965887

Name [?]:

7-(2-formyloxy-2-phenyl-acetyl)amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES [?]:

Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)OC=O)SC2)C(=O)O

InChi [?]:

InChI=1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,30,8,27,20,9,13,10,19,17,14,12,31,3,16,4,5,6,2,11,28,18,15,32,33,26,29,7/E:(3,4)(5,6)(29,30)/rA:33cCNCNNNSCCCNCCCONCOCCCCCCCOCOSCCOO/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s19;s26;d27;s12;s9s29;s10;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₆O₆S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	3

ZAP Information [?]

Total:	9.22932
Area:	697.316
Solvation:	-8.20357
Coulombic:	-88.0373

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.515
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	-0.49
LogP (Chemaxon):	0.58

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