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Chemical ID: 6858984

CC(C)(C)c1cc(ccc1OCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])Br

Chemical ID:

6858984

Name [?]:

2-(4-bromo-2-tert-butyl-phenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-acetamide

SMILES [?]:

CC(C)(C)c1cc(ccc1OCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C21H20BrN3O4S/c1-21(2,3)16-10-14(22)7-8-18(16)29-11-19(26)24-20-23-17(12-30-20)13-5-4-6-15(9-13)25(27)28/h4-10,12H,11H2,1-3H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,4,23,22,24,8,9,26,6,12,19,21,7,25,5,18,10,13,16,2,30,17,15,27,14,28,29,11,20/E:(1,2,3)(27,28)/CRV:25.5/rA:30nCCCCCCCCCCOCCONCNCCSCCCCCCN+OO-Br/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;d27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃O₄S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.95259
Area:	667.379
Solvation:	-9.73188
Coulombic:	-46.3984

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	490.371
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.68
LogP (Chemaxon):	6.59

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