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Chemical ID: 4774555
Chemical ID:
4774555
Name [?]:
None
SMILES [?]:
Cn1c2c(cc3ccc(cc3n2)C#C)c(=O)n(c1=O)C
InChi [?]:
InChI=1/C15H11N3O2/c1-4-9-5-6-10-8-11-13(16-12(10)7-9)17(2)15(20)18(3)14(11)19/h1,5-8H,2-3H3
InChi Info:
AuxInfo=1/0/N:14,1,20,13,8,7,10,5,9,6,4,11,3,15,18,12,2,17,16,19/rA:20nCNCCCCCCCCCNCCCONCOC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s9;t13;s4;d15;s15;s2s17;d18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91966 |
Area: | 442.7 |
Solvation: | -2.14784 |
Coulombic: | -43.0439 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 265.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.09 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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