ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7678347

COc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)nnn3c4ccc(cc4)F)OC

Chemical ID:

7678347

Name [?]:

None

SMILES [?]:

COc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)nnn3c4ccc(cc4)F)OC

InChi [?]:

InChI=1/C20H17FN6O4/c1-30-14-7-8-16(31-2)15(9-14)23-17(28)10-26-11-22-19-18(20(26)29)24-25-27(19)13-5-3-12(21)4-6-13/h3-9,11H,10H2,1-2H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,31,25,27,24,28,4,5,8,12,14,26,23,3,7,6,10,17,16,18,29,15,9,20,21,13,22,11,19,2,30/E:(3,4)(5,6)/rA:31nCOCCCCCCNCOCNCNCCCONNNCCCCCCFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s22;s23;d24;s25;d26;d23s27;s26;s6;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇FN₆O₄
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	8.45826
Area:	625.906
Solvation:	-7.18938
Coulombic:	-64.9071

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.2
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