ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7722017

Cc1ccc(cc1)C=Cc2nc3n(n2)c(=O)c(=Cc4cc(ccc4OC)OC)s3

Chemical ID:

7722017

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)C=Cc2nc3n(n2)c(=O)c(=Cc4cc(ccc4OC)OC)s3

InChi [?]:

InChI=1/C22H19N3O3S/c1-14-4-6-15(7-5-14)8-11-20-23-22-25(24-20)21(26)19(29-22)13-16-12-17(27-2)9-10-18(16)28-3/h4-13H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,26,3,7,4,6,8,22,23,9,20,18,2,5,19,21,24,17,10,15,12,11,14,13,16,27,25,29/E:(4,5)(6,7)/rA:29nCCCCCCCCCCNCNNCOCCCCCCCCOCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s12;d10s13;s13;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;s27;s12s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₃S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	11.2925
Area:	640.274
Solvation:	-4.71434
Coulombic:	-39.3459

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.39
LogP (Chemaxon):	None

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