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Chemical ID: 6004338

Cc1cccc(c1)c2nnc(s2)NC(=O)C(C)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6004338

Name [?]:

N-[1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-3-nitro-benzamide

SMILES [?]:

Cc1cccc(c1)c2nnc(s2)NC(=O)C(C)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N5O4S/c1-11-5-3-7-14(9-11)18-22-23-19(29-18)21-16(25)12(2)20-17(26)13-6-4-8-15(10-13)24(27)28/h3-10,12H,1-2H3,(H,20,26)(H,21,23,25)

InChi Info:

AuxInfo=1/1/N:1,17,4,23,3,22,5,24,7,26,2,16,21,6,25,14,19,8,11,18,13,9,10,27,15,20,28,29,12/E:(27,28)/CRV:24.5/rA:29cCCCCCCCCNNCSNCOCCNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₅O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.99437
Area:	650.467
Solvation:	-9.26731
Coulombic:	-59.0896

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.436
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.08
LogP (Chemaxon):	3.2

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