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Chemical ID: 6155610

c1ccc(cc1)Cc2nnc(s2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6155610

Name [?]:

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dinitro-benzamide

SMILES [?]:

c1ccc(cc1)Cc2nnc(s2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C16H11N5O5S/c22-15(11-7-12(20(23)24)9-13(8-11)21(25)26)17-16-19-18-14(27-16)6-10-4-2-1-3-5-10/h1-5,7-9H,6H2,(H,17,19,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,17,21,19,4,16,18,20,8,14,11,13,9,10,25,22,15,26,27,23,24,12/E:(2,3)(4,5)(7,8)(12,13)(20,21)(23,24,25,26)/CRV:20.5,21.5/rA:27nCCCCCCCCNNCSNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s18;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁N₅O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.988803
Area:	603.523
Solvation:	-16.0769
Coulombic:	-41.1006

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	385.355
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.57
LogP (Chemaxon):	3.06

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

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Chemical Mix	Source	External ID	Descriptor	Value