ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6352123

CCOc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6352123

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H15N3O4S/c1-2-25-15-9-5-13(6-10-15)17(22)20-18-19-16(11-26-18)12-3-7-14(8-4-12)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,19,23,6,8,20,22,5,9,16,18,7,21,4,15,10,13,14,12,24,11,25,26,3,17/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:21.5/rA:26nCCOCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅N₃O₄S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.63943
Area:	590.951
Solvation:	-9.13433
Coulombic:	-46.683

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.396
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.94
LogP (Chemaxon):	4.49

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