ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7679315

COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4cc(ccc4OC)OC)nn2

Chemical ID:

7679315

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4cc(ccc4OC)OC)nn2

InChi [?]:

InChI=1/C21H20N6O5/c1-30-14-6-4-13(5-7-14)27-20-19(24-25-27)21(29)26(12-22-20)11-18(28)23-16-10-15(31-2)8-9-17(16)32-3/h4-10,12H,11H2,1-3H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,30,28,5,7,4,8,24,25,22,17,15,6,3,23,21,26,18,11,10,12,16,20,31,32,14,9,19,13,2,29,27/E:(4,5)(6,7)/rA:32nCOCCCCCCNCCCONCNCCONCCCCCCOCOCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s23;s29;s11;s9d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₆O₅
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	8.82287
Area:	659.392
Solvation:	-7.66193
Coulombic:	-68.2365

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.95
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