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Chemical ID: 7190094

Chemical ID:

7190094

Name [?]:

4-cyclohexyl-8-ethyl-2,3,4,7,8-pentazabicyclo[4.3.0]nona-2,6,9-trien-5-one

SMILES [?]:

CCn1cc2c(n1)c(=O)n(nn2)C3CCCCC3

InChi [?]:

InChI=1/C12H17N5O/c1-2-16-8-10-11(14-16)12(18)17(15-13-10)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,15,17,14,18,4,13,5,6,8,12,7,11,3,10,9/E:(4,5)(6,7)/rA:18nCCNCCCNCONNNCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s10;s5d11;s10;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₅O
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.86185
Area:	427.981
Solvation:	-1.83766
Coulombic:	-21.2391

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.296
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.93
LogP (Chemaxon):	1.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value