ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7313290

c1ccc(cc1)n2c(nc(n2)SCC(=O)NC34CC5CC(C3)CC(C5)C4)C6CC6

Chemical ID:

7313290

Name [?]:

N-(1-adamantyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

c1ccc(cc1)n2c(nc(n2)SCC(=O)NC34CC5CC(C3)CC(C5)C4)C6CC6

InChi [?]:

InChI=1/C23H28N4OS/c28-20(25-23-11-15-8-16(12-23)10-17(9-15)13-23)14-29-22-24-21(18-6-7-18)27(26-22)19-4-2-1-3-5-19/h1-5,15-18H,6-14H2,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,28,29,20,23,25,22,18,26,13,21,19,24,27,4,14,8,10,17,9,16,11,7,15,12/E:(2,3)(4,5)(6,7)(8,9,10)(11,12,13)(15,16,17)/rA:29nCCCCCCNCNCNSCCONCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;s8;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄OS
All Atoms:	57
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.037
Area:	619.29
Solvation:	-2.4453
Coulombic:	-34.9119

Bond Count [?]

All:	34
Single:	28
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.561
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.6
LogP (Chemaxon):	3.82

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