ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5627309

COc1ccccc1c2csc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

5627309

Name [?]:

N-[4-(2-methoxyphenyl)thiazol-2-yl]-3,5-dinitro-benzamide

SMILES [?]:

COc1ccccc1c2csc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12N4O6S/c1-27-15-5-3-2-4-13(15)14-9-28-17(18-14)19-16(22)10-6-11(20(23)24)8-12(7-10)21(25)26/h2-9H,1H3,(H,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,18,22,20,10,17,19,21,8,9,3,15,12,13,14,26,23,16,27,28,24,25,2,11/E:(6,7)(11,12)(20,21)(23,24,25,26)/CRV:20.5,21.5/rA:28nCOCCCCCCCCSCNNCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s19;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-1.52828
Area:	608.281
Solvation:	-16.7353
Coulombic:	-49.4506

Bond Count [?]

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

Chemical Properties

Molecular Weight:	400.367
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.28
LogP (Chemaxon):	4.1

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