ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3968658

Chemical ID:

3968658

Name [?]:

3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES [?]:

CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C

InChi [?]:

InChI=1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)

InChi Info:

AuxInfo=1/1/N:1,15,9,10,5,3,12,2,4,11,13,14,7,8,6/E:(1,2)(11,12)(13,14)/CRV:15.6/rA:15cCCCNCSOOCCOCOOC/rB:s1;s2;s3;s4;s2s5;d6;d6;s5;s4s9;d10;s3;d12;s12;s2;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₈H₁₁NO₅S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	4.23251
Area:	344.873
Solvation:	-4.38931
Coulombic:	-42.9392

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	233.243
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	-1.13
LogP (Chemaxon):	-1.03

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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