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Chemical ID: 4357027

Chemical ID:

4357027

Name [?]:

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

SMILES [?]:

CCC(=O)Nc1c(nc2n1cccc2)c3ccc(cc3)C

InChi [?]:

InChI=1/C17H17N3O/c1-3-15(21)19-17-16(13-9-7-12(2)8-10-13)18-14-6-4-5-11-20(14)17/h4-11H,3H2,1-2H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,21,2,13,12,14,17,19,16,20,11,18,15,9,3,7,6,8,5,10,4/E:(7,8)(9,10)/rA:21nCCCONCCNCNCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s7;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.07289
Area:	475.911
Solvation:	-2.82488
Coulombic:	-32.6618

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:	3.38
LogP (Chemaxon):	3.79

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