Chemical ID: 5236753

c1ccc2c(c1)c(c3ccccn3c2=O)C#N
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

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Experimental Annotations

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Descriptor Annotations

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