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Chemical ID: 4120032

Chemical ID:

4120032

Name [?]:

3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES [?]:

CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O

InChi [?]:

InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,5,15,2,6,10,7,11,9,16,13,8,3,12,17,18,4,14/E:(15,16)/rA:18cCCOOCCCNCCCONSCCOO/rB:s1;d2;s2;s4;s5;d6;s7;s8;s9;s8s10;d11;s10;s9;s6s14;s7;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₂N₂O₅S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	5.72704
Area:	425.669
Solvation:	-4.91468
Coulombic:	-72.487

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	272.279
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	-1.07
LogP (Chemaxon):	-4.12

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