ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7656202

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)Br)CNC(=O)c4cccs4

Chemical ID:

7656202

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)Br)CNC(=O)c4cccs4

InChi [?]:

InChI=1/C21H17BrN4OS2/c22-16-10-8-15(9-11-16)14-29-21-25-24-19(26(21)17-5-2-1-3-6-17)13-23-20(27)18-7-4-12-28-18/h1-12H,13-14H2,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,3,5,26,15,19,16,18,28,21,13,14,17,4,25,8,23,11,20,22,9,10,7,24,29,12/E:(2,3)(5,6)(8,9)(10,11)/rA:29nCCCCCCNCNNCSCCCCCCCBrCNCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s8;s21;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇BrN₄OS₂
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	14.4454
Area:	674.664
Solvation:	-2.42121
Coulombic:	-37.9713

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.06
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