ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5785823

COc1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)Sc4ccccc4)c5ccccc5

Chemical ID:

5785823

Name [?]:

2-(4-methoxyphenyl)-4-phenyl-5-(4-phenylsulfanylphenyl)-3H-imidazole

SMILES [?]:

COc1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)Sc4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C28H22N2OS/c1-31-23-16-12-22(13-17-23)28-29-26(20-8-4-2-5-9-20)27(30-28)21-14-18-25(19-15-21)32-24-10-6-3-7-11-24/h2-19H,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,30,24,29,31,23,25,28,32,22,26,5,7,15,19,4,8,16,18,27,14,6,3,21,17,11,12,9,10,13,2,20/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:32nCOCCCCCCCNCCNCCCCCCSCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;s11;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂N₂OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8245
Area:	678.718
Solvation:	-3.14343
Coulombic:	-30.9034

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.553
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	8.24
LogP (Chemaxon):	7.83

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