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Chemical ID: 5555786

Cc1c(nc(nc1C)SCC(=O)Nc2cccc(c2)[N+](=O)[O-])C

Chemical ID:

5555786

Name [?]:

N-(3-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-acetamide

SMILES [?]:

Cc1c(nc(nc1C)SCC(=O)Nc2cccc(c2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C15H16N4O3S/c1-9-10(2)16-15(17-11(9)3)23-8-14(20)18-12-5-4-6-13(7-12)19(21)22/h4-7H,8H2,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,8,23,16,15,17,19,10,2,7,3,14,18,11,5,6,4,13,20,12,21,22,9/E:(2,3)(10,11)(16,17)(21,22)/CRV:19.5/rA:23nCCCNCNCCSCCONCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₄O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	4.9833
Area:	542.384
Solvation:	-8.57629
Coulombic:	-41.6078

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	332.379
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.66
LogP (Chemaxon):	2.77

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value