Chemical ID: 4542067

CCCC(=O)Nc1c(nc2n1cccc2)c3ccccc3
Chemical ID:
4542067
Name [?]:
N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)butanamide
SMILES [?]:
CCCC(=O)Nc1c(nc2n1cccc2)c3ccccc3
InChi [?]:
InChI=1/C17H17N3O/c1-2-8-15(21)19-17-16(13-9-4-3-5-10-13)18-14-11-6-7-12-20(14)17/h3-7,9-12H,2,8H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,14,13,3,17,21,15,12,16,10,4,8,7,9,6,11,5/E:(4,5)(9,10)/rA:21nCCCCONCCNCNCCCCCCCCCC/rB:s1;s2;s3;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:9.1714
Area:479.656
Solvation:-2.81999
Coulombic:-33.3028
Bond Count [?]
All:23
Single:15
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:279.336
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.51
LogP (Chemaxon):3.72

Name Annotations

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Descriptor Annotations

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