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Chemical ID: 4860497

Chemical ID:

4860497

Name [?]:

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

SMILES [?]:

CC(=O)Nc1c(nc2n1cccc2)c3ccc4ccccc4c3

InChi [?]:

InChI=1/C19H15N3O/c1-13(23)20-19-18(21-17-8-4-5-11-22(17)19)16-10-9-14-6-2-3-7-15(14)12-16/h2-12H,1H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,19,20,12,11,18,21,13,16,15,10,23,2,17,22,14,8,6,5,4,7,9,3/rA:23nCCONCCNCNCCCCCCCCCCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s9;d10;s11;s8d12;s6;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0787
Area:	488.418
Solvation:	-3.13174
Coulombic:	-32.8473

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	301.342
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.95
LogP (Chemaxon):	3.69

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