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Chemical ID: 6538208

c1ccc2cc(ccc2c1)c3csc(n3)NC(=O)COc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6538208

Name [?]:

N-[4-(2-naphthyl)thiazol-2-yl]-2-(4-nitrophenoxy)-acetamide

SMILES [?]:

c1ccc2cc(ccc2c1)c3csc(n3)NC(=O)COc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15N3O4S/c25-20(12-28-18-9-7-17(8-10-18)24(26)27)23-21-22-19(13-29-21)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,13H,12H2,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,10,3,8,7,23,25,22,26,5,19,12,9,4,6,24,21,11,17,14,15,16,27,18,28,29,20,13/E:(7,8)(9,10)(26,27)/CRV:24.5/rA:29nCCCCCCCCCCCCSCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.05577
Area:	633.916
Solvation:	-10.7921
Coulombic:	-45.497

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.428
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.55
LogP (Chemaxon):	5.17

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