ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7678774

Chemical ID:

7678774

Name [?]:

None

SMILES [?]:

COC(=O)Cn1cnc2c(c1=O)nnn2c3cccc(c3)Cl

InChi [?]:

InChI=1/C13H10ClN5O3/c1-22-10(20)6-18-7-15-12-11(13(18)21)16-17-19(12)9-4-2-3-8(14)5-9/h2-5,7H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,17,21,5,7,20,16,3,10,9,11,22,8,13,14,6,15,4,12,2/rA:22nCOCOCNCNCCCONNNCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s6s10;d11;s10;d13;s9s14;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀ClN₅O₃
All Atoms:	32
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	9.0067
Area:	501.329
Solvation:	-3.52651
Coulombic:	-46.3482

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.79
LogP (Chemaxon):	None

Name Annotations

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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