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Chemical ID: 4158616

Cc1cc(ccc1OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-])Cl

Chemical ID:

4158616

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C18H14ClN3O4S/c1-11-8-13(19)4-7-16(11)26-9-17(23)21-18-20-15(10-27-18)12-2-5-14(6-3-12)22(24)25/h2-8,10H,9H2,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,19,23,5,20,22,6,3,9,16,2,18,4,21,15,7,10,13,27,14,12,24,11,25,26,8,17/E:(2,3)(5,6)(24,25)/CRV:22.5/rA:27nCCCCCCCOCCONCNCCSCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄ClN₃O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.36185
Area:	622.584
Solvation:	-10.2027
Coulombic:	-45.6138

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	403.84
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.13
LogP (Chemaxon):	5.16

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

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

Chemical Mix	Source	External ID	Descriptor	Value