ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7729461

Chemical ID:

7729461

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1C)n2c3c(c(=O)n(cn3)CC=C)nn2

InChi [?]:

InChI=1/C15H15N5O/c1-4-7-19-9-16-14-13(15(19)21)17-18-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9H,1,7H2,2-3H3

InChi Info:

AuxInfo=1/0/N:19,1,8,18,3,4,17,6,15,2,7,5,11,10,12,16,20,21,14,9,13/rA:21nCCCCCCCCNCCCONCNCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s11;s9d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₅O
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	9.97084
Area:	478.447
Solvation:	-1.99033
Coulombic:	-30.1221

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:	1.96
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