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Chemical ID: 6004269

CC(C(=O)Nc1nnc(s1)c2ccccc2)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6004269

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1nnc(s1)c2ccccc2)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H15N5O4S/c1-11(19-16(25)13-8-5-9-14(10-13)23(26)27)15(24)20-18-22-21-17(28-18)12-6-3-2-4-7-12/h2-11H,1H3,(H,19,25)(H,20,22,24)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,22,12,16,21,23,25,2,11,20,24,3,18,9,6,17,5,8,7,26,4,19,27,28,10/E:(3,4)(6,7)(26,27)/CRV:23.5/rA:28cCCCONCNNCSCCCCCCNCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s2;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅N₅O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.45361
Area:	629.345
Solvation:	-9.28001
Coulombic:	-59.3285

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	397.409
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.65
LogP (Chemaxon):	2.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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