ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6343563

c1cc(ccc1c2csc(n2)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6343563

Name [?]:

2-chloro-4-nitro-N-[4-(4-nitrophenyl)thiazol-2-yl]-benzamide

SMILES [?]:

c1cc(ccc1c2csc(n2)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C16H9ClN4O5S/c17-13-7-11(21(25)26)5-6-12(13)15(22)19-16-18-14(8-27-16)9-1-3-10(4-2-9)20(23)24/h1-8H,(H,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,17,16,19,8,6,3,18,15,20,7,13,10,21,11,12,25,22,14,26,27,23,24,9/E:(1,2)(3,4)(23,24)(25,26)/CRV:20.5,21.5/rA:27nCCCCCCCCSCNNCOCCCCCCClN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s18;d22;s22;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₉ClN₄O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	0.530665
Area:	603.069
Solvation:	-14.5461
Coulombic:	-48.1534

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	404.785
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.99
LogP (Chemaxon):	4.87

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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