ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7678647

CCOc1ccccc1NC(=O)Cn2cnc3c(c2=O)nnn3c4cccc(c4)Cl

Chemical ID:

7678647

Name [?]:

None

SMILES [?]:

CCOc1ccccc1NC(=O)Cn2cnc3c(c2=O)nnn3c4cccc(c4)Cl

InChi [?]:

InChI=1/C20H17ClN6O3/c1-2-30-16-9-4-3-8-15(16)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)14-7-5-6-13(21)10-14/h3-10,12H,2,11H2,1H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,26,27,25,8,5,29,13,15,28,24,9,4,11,18,17,19,30,16,10,21,22,14,23,12,20,3/rA:30nCCOCCCCCCNCOCNCNCCCONNNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₆O₃
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	11.448
Area:	645.474
Solvation:	-4.68882
Coulombic:	-56.6737

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.17
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