ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4881824

Chemical ID:

4881824

Name [?]:

6-(3-chlorophenyl)-3-cyclohexyl-2-thia-4,5,7,8-tetrazabicyclo[3.3.0]octa-3,6,8-triene

SMILES [?]:

c1cc(cc(c1)Cl)c2nnc3n2nc(s3)C4CCCCC4

InChi [?]:

InChI=1/C15H15ClN4S/c16-12-8-4-7-11(9-12)13-17-18-15-20(13)19-14(21-15)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2

InChi Info:

AuxInfo=1/0/N:19,18,20,1,17,21,2,6,4,16,3,5,8,14,11,7,9,10,13,12,15/E:(2,3)(5,6)/rA:21nCCCCCCClCNNCNNCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;d13;s11s14;s14;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅ClN₄S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7286
Area:	504.739
Solvation:	-0.889929
Coulombic:	-14.9155

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	318.825
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.89
LogP (Chemaxon):	4.21

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