ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6692985

Chemical ID:

6692985

Name [?]:

3-chloro-8-methyl-10$l^{6}-thia-7,9-diazabicyclo[4.4.0]deca-2,4,8,11-tetraene 10,10-dioxide

SMILES [?]:

CC1=NS(=O)(=O)c2cc(ccc2N1)Cl

InChi [?]:

InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

InChi Info:

AuxInfo=1/1/N:1,10,11,8,2,9,12,7,14,13,3,5,6,4/E:(12,13)/CRV:14.6/rA:14nCCNSOOCCCCCCNCl/rB:s1;d2;s3;d4;d4;s4;s7;d8;s9;d10;d7s11;s2s12;s9;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₈H₇ClN₂O₂S
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	0

ZAP Information [?]

Total:	7.27365
Area:	367.662
Solvation:	-1.91789
Coulombic:	-17.1395

Bond Count [?]

All:	15
Single:	9
Double:	6
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	230.672
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.94
LogP (Chemaxon):	2.18

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