ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7143330

c1ccc(c(c1)C(=O)O)NC2=NC(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])S2

Chemical ID:

7143330

Name [?]:

2-[5-[(4-nitrophenyl)methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid

SMILES [?]:

c1ccc(c(c1)C(=O)O)NC2=NC(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])S2

InChi [?]:

InChI=1/C17H11N3O5S/c21-15-14(9-10-5-7-11(8-6-10)20(24)25)26-17(19-15)18-13-4-2-1-3-12(13)16(22)23/h1-9H,(H,22,23)(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,18,22,19,21,16,17,20,5,4,15,13,7,11,10,12,23,14,8,9,24,25,26/E:(5,6)(7,8)(22,23)(24,25)/CRV:20.5/rA:26nCCCCCCCOONCNCOCCCCCCCCN+OO-S/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁N₃O₅S
All Atoms:	37
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	6.01423
Area:	560.529
Solvation:	-7.999
Coulombic:	-69.1167

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.38
LogP (Chemaxon):	None

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