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Chemical ID: 4542067
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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Experimental Annotations
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Descriptor Annotations
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