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Chemical ID: 6537903

c1cc(ccc1c2csc(n2)NC(=O)COc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6537903

Name [?]:

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

SMILES [?]:

c1cc(ccc1c2csc(n2)NC(=O)COc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12N4O6S/c22-16(9-27-14-7-5-13(6-8-14)21(25)26)19-17-18-15(10-28-17)11-1-3-12(4-2-11)20(23)24/h1-8,10H,9H2,(H,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,19,21,18,22,15,8,6,3,20,17,7,13,10,11,12,26,23,14,27,28,24,25,16,9/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:20.5,21.5/rA:28nCCCCCCCCSCNNCOCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂N₄O₆S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.659762
Area:	625.135
Solvation:	-16.2881
Coulombic:	-55.0853

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.367
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.05
LogP (Chemaxon):	4.13

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