ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7729430

Chemical ID:

7729430

Name [?]:

None

SMILES [?]:

CC(=O)Cn1cnc2c(c1=O)nnn2c3ccc(cc3)Cl

InChi [?]:

InChI=1/C13H10ClN5O2/c1-8(20)6-18-7-15-12-11(13(18)21)16-17-19(12)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,19,16,20,4,6,2,18,15,9,8,10,21,7,12,13,5,14,3,11/E:(2,3)(4,5)/rA:21nCCOCNCNCCCONNNCCCCCCCl/rB:s1;d2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀ClN₅O₂
All Atoms:	31
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.27695
Area:	482.892
Solvation:	-3.79535
Coulombic:	-34.1761

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.74
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