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Chemical ID: 4820666

Chemical ID:

4820666

Name [?]:

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

SMILES [?]:

CC(C)C(=O)Nc1c(nc2n1cccc2)c3ccccc3

InChi [?]:

InChI=1/C17H17N3O/c1-12(2)17(21)19-16-15(13-8-4-3-5-9-13)18-14-10-6-7-11-20(14)16/h3-12H,1-2H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,3,19,18,20,14,13,17,21,15,12,2,16,10,8,7,4,9,6,11,5/E:(1,2)(4,5)(8,9)/rA:21nCCCCONCCNCNCCCCCCCCCC/rB:s1;s2;s2;d4;s4;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s8;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.83613
Area:	461.867
Solvation:	-2.71056
Coulombic:	-33.596

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	279.336
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.23
LogP (Chemaxon):	3.88

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