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Chemical ID: 7248872

COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3

Chemical ID:

7248872

Name [?]:

4-methoxy-3-nitro-N-(4-phenylthiazol-2-yl)-benzamide

SMILES [?]:

COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3

InChi [?]:

InChI=1/C17H13N3O4S/c1-24-15-8-7-12(9-14(15)20(22)23)16(21)19-17-18-13(10-25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,5,4,7,18,20,6,17,8,3,12,15,16,14,9,13,10,11,2,19/E:(3,4)(5,6)(22,23)/CRV:20.5/rA:25nCOCCCCCCN+OO-CONCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃N₃O₄S
All Atoms:	38
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	2.90037
Area:	556.657
Solvation:	-11.0161
Coulombic:	-44.1411

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	355.369
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.51
LogP (Chemaxon):	4.15

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