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Chemical ID: 6401728

Chemical ID:

6401728

Name [?]:

N-[4-(4-nitrophenyl)thiazol-2-yl]acetamide

SMILES [?]:

CC(=O)Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H9N3O3S/c1-7(15)12-11-13-10(6-18-11)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13,15)

InChi Info:

AuxInfo=1/1/N:1,11,15,12,14,8,2,10,13,7,5,4,6,16,3,17,18,9/E:(2,3)(4,5)(16,17)/CRV:14.5/rA:18nCCONCNCCSCCCCCCN+OO-/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉N₃O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	2.93186
Area:	441.148
Solvation:	-8.09684
Coulombic:	-36.5143

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.274
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.88
LogP (Chemaxon):	2.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value