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Chemical ID: 4229168

Chemical ID:

4229168

Name [?]:

N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)propanamide

SMILES [?]:

CCC(=O)Nc1c(nc2n1cccc2)c3ccccc3

InChi [?]:

InChI=1/C16H15N3O/c1-2-14(20)18-16-15(12-8-4-3-5-9-12)17-13-10-6-7-11-19(13)16/h3-11H,2H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,18,17,19,13,12,16,20,14,11,15,9,3,7,6,8,5,10,4/E:(4,5)(8,9)/rA:20nCCCONCCNCNCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s7;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49015
Area:	452.491
Solvation:	-2.82212
Coulombic:	-32.9149

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	265.31
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.94
LogP (Chemaxon):	3.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value