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Chemical ID: 6240241

COc1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

6240241

Name [?]:

N-[8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-3-nitro-benzamide

SMILES [?]:

COc1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H16N4O4/c1-29-17-10-8-14(9-11-17)19-20(24-12-3-2-7-18(24)22-19)23-21(26)15-5-4-6-16(13-15)25(27)28/h2-13H,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,14,13,23,22,24,15,5,7,4,8,12,26,6,21,25,3,16,9,10,19,17,18,11,27,20,28,29,2/E:(8,9)(10,11)(27,28)/CRV:25.5/rA:29nCOCCCCCCCCNCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	4.55219
Area:	599.965
Solvation:	-10.4469
Coulombic:	-50.9462

Bond Count [?]

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

Chemical Properties

Molecular Weight:	388.376
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.09
LogP (Chemaxon):	4.12

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

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Chemical Mix	Source	External ID	Descriptor	Value