ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7704832

Cc1ccc(cc1)c2c(n3cccnc3n2)NC(=O)c4cccc(c4OC)OC

Chemical ID:

7704832

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)c2c(n3cccnc3n2)NC(=O)c4cccc(c4OC)OC

InChi [?]:

InChI=1/C22H20N4O3/c1-14-8-10-15(11-9-14)18-20(26-13-5-12-23-22(26)24-18)25-21(27)16-6-4-7-17(28-2)19(16)29-3/h4-13H,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,29,27,22,12,21,23,3,7,4,6,13,11,2,5,20,24,8,25,9,18,15,14,16,17,10,19,28,26/E:(8,9)(10,11)/rA:29nCCCCCCCCCNCCCNCNNCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s9;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s26;s24;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₄O₃
All Atoms:	49
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	8.40745
Area:	589.95
Solvation:	-6.34129
Coulombic:	-53.7827

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.71
LogP (Chemaxon):	None

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