ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7729518

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)nnn3c4ccc(c(c4)OC)OC

Chemical ID:

7729518

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)nnn3c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C21H19ClN6O4/c1-12-4-5-13(8-15(12)22)24-18(29)10-27-11-23-20-19(21(27)30)25-26-28(20)14-6-7-16(31-2)17(9-14)32-3/h4-9,11H,10H2,1-3H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,32,30,3,4,24,25,6,28,12,14,2,5,23,7,26,27,10,17,16,18,8,15,9,20,21,13,22,11,19,31,29/rA:32nCCCCCCCClNCOCNCNCCCONNNCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉ClN₆O₄
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	9.54136
Area:	672.051
Solvation:	-7.25992
Coulombic:	-61.1052

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.62
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