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Chemical ID: 5438062

c1ccc(cc1)c2c(nc([nH]2)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])F)c4ccccc4

Chemical ID:

5438062

Name [?]:

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(4-fluoro-3-nitro-phenyl)-acetamide

SMILES [?]:

c1ccc(cc1)c2c(nc([nH]2)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])F)c4ccccc4

InChi [?]:

InChI=1/C23H17FN4O3S/c24-18-12-11-17(13-19(18)28(30)31)25-20(29)14-32-23-26-21(15-7-3-1-4-8-15)22(27-23)16-9-5-2-6-10-16/h1-13H,14H2,(H,25,29)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,30,2,6,29,31,3,5,28,32,18,19,22,13,4,27,17,20,21,14,7,8,10,26,16,11,9,23,15,24,25,12/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)(21,22)(26,27)(30,31)/CRV:28.5/rA:32nCCCCCCCCNCNSCCONCCCCCCN+OO-FCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s8;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇FN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.40312
Area:	666.523
Solvation:	-10.26
Coulombic:	-53.805

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	448.471
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.33
LogP (Chemaxon):	5.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value