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Chemical ID: 5573477
Chemical ID:
5573477
Name [?]:
2-(3-nitro-2-pyridyl)-2-(2-quinolyl)acetonitrile
SMILES [?]:
c1ccc2c(c1)ccc(n2)C(C#N)c3c(cccn3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H10N4O2/c17-10-12(16-15(20(21)22)6-3-9-18-16)14-8-7-11-4-1-2-5-13(11)19-14/h1-9,12H
InChi Info:
AuxInfo=1/0/N:1,2,17,6,3,16,7,8,18,12,5,11,4,9,15,14,13,19,10,20,21,22/E:(21,22)/CRV:20.5/rA:22cCCCCCCCCCNCCNCCCCCNN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;t12;s11;s14;d15;s16;d17;d14s18;s15;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10N4O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.80452 |
Area: | 475.275 |
Solvation: | -7.07735 |
Coulombic: | -25.5641 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.02 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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