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Chemical ID: 6850574

Cc1cc(ccc1Cl)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6850574

Name [?]:

4-(4-chloro-3-methyl-phenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-butanamide

SMILES [?]:

Cc1cc(ccc1Cl)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18ClN3O4S/c1-13-10-16(7-8-17(13)21)28-9-3-6-19(25)23-20-22-18(12-29-20)14-4-2-5-15(11-14)24(26)27/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,23,11,22,24,12,5,6,10,3,26,19,2,21,25,4,7,18,13,16,8,17,15,27,14,28,29,9,20/E:(26,27)/CRV:24.5/rA:29nCCCCCCCClOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈ClN₃O₄S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.13127
Area:	675.789
Solvation:	-9.76347
Coulombic:	-45.1263

Bond Count [?]

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

Chemical Properties

Molecular Weight:	431.893
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.64
LogP (Chemaxon):	5.59

Name Annotations

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

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