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Chemical ID: 6854533

Cc1ccc(c(c1)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])C

Chemical ID:

6854533

Name [?]:

4-(2,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-butanamide

SMILES [?]:

Cc1ccc(c(c1)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C21H21N3O4S/c1-14-8-9-15(2)19(11-14)28-10-4-7-20(25)23-21-22-18(13-29-21)16-5-3-6-17(12-16)24(26)27/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,29,22,10,21,23,11,3,4,9,7,25,18,2,5,20,24,17,6,12,15,16,14,26,13,27,28,8,19/E:(26,27)/CRV:24.5/rA:29nCCCCCCCOCCCCONCNCCSCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;d26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₄S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.82176
Area:	662.172
Solvation:	-9.73254
Coulombic:	-44.9946

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.475
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.46
LogP (Chemaxon):	5.54

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