ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6240324

Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)OC

Chemical ID:

6240324

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)OC

InChi [?]:

InChI=1/C22H18N4O4/c1-14-10-11-25-19(12-14)23-20(15-6-8-18(30-2)9-7-15)21(25)24-22(27)16-4-3-5-17(13-16)26(28)29/h3-13H,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,30,16,15,17,24,28,25,27,3,4,7,19,2,23,14,18,26,6,9,10,12,8,11,5,20,13,21,22,29/E:(6,7)(8,9)(28,29)/CRV:26.5/rA:30nCCCCNCCNCCNCOCCCCCCN+OO-CCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s9;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.1916
Area:	627.307
Solvation:	-10.4911
Coulombic:	-50.7822

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.403
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.44
LogP (Chemaxon):	4.59

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