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Chemical ID: 7714192
Chemical ID:
7714192
Name [?]:
None
SMILES [?]:
CC(=O)Nc1ccc2nc(cn2c1)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C16H12N4O/c1-11(21)18-14-6-7-16-19-15(10-20(16)9-14)13-4-2-12(8-17)3-5-13/h2-7,9-10H,1H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,16,18,15,19,6,7,20,13,11,2,17,14,5,10,8,21,4,9,12,3/E:(2,3)(4,5)/rA:21nCCONCCCCNCCNCCCCCCCCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;s9;d10;s8s11;d5s12;s10;s14;d15;s16;d17;d14s18;s17;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4O |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.86062 |
Area: | 487.129 |
Solvation: | -3.3176 |
Coulombic: | -33.739 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.24 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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