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Chemical ID: 5236753
Chemical ID:
5236753
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(c3ccccn3c2=O)C#N
InChi [?]:
InChI=1/C14H8N2O/c15-9-12-10-5-1-2-6-11(10)14(17)16-8-4-3-7-13(12)16/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,10,11,6,3,9,12,16,5,4,7,8,14,17,13,15/rA:17nCCCCCCCCCCCCNCOCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s10;d11;s8s12;s4s13;d14;s7;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8846 |
Area: | 382.192 |
Solvation: | -1.67019 |
Coulombic: | -21.1948 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 220.226 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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