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Chemical ID: 6582360

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6582360

Name [?]:

N-(4-nitrophenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide

SMILES [?]:

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H14N4O4S/c25-17(22-14-6-8-15(9-7-14)24(27)28)10-23-12-21-19-18(20(23)26)16(11-29-19)13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,26,23,25,17,8,15,4,21,24,7,18,11,10,12,16,20,14,27,19,13,28,29,9/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:24.5/rA:29nCCCCCCCCSCCCONCNCCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₄N₄O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.85
Area:	601.43
Solvation:	-9.18574
Coulombic:	-54.2036

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	406.416
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.55
LogP (Chemaxon):	3.68

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