ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7707152

Chemical ID:

7707152

Name [?]:

None

SMILES [?]:

CCOC(=O)c1nn(c2n1c(=O)c(nn2)C)c3ccccc3

InChi [?]:

InChI=1/C14H13N5O3/c1-3-22-13(21)11-17-19(10-7-5-4-6-8-10)14-16-15-9(2)12(20)18(11)14/h4-8H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,20,19,21,18,22,13,17,6,11,4,9,14,15,7,10,8,12,5,3/E:(5,6)(7,8)/rA:22nCCOCOCNNCNCOCNNCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;s10;d11;s11;d13;d9s14;s13;s8;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₅O₃
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	9.47279
Area:	484.417
Solvation:	-2.63763
Coulombic:	-49.7621

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:	2.7
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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