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Chemical ID: 4622328
Chemical ID:
4622328
Name [?]:
None
SMILES [?]:
CN1c2ccccc2C3(C1=O)N=c4ccccc4=N3
InChi [?]:
InChI=1/C15H11N3O/c1-18-13-9-5-2-6-10(13)15(14(18)19)16-11-7-3-4-8-12(11)17-15/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,15,16,5,7,14,17,4,8,13,18,3,10,9,12,19,2,11/E:(3,4)(7,8)(11,12)(16,17)/rA:19nCNCCCCCCCCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;d10;s9;d12;s13;d14;s15;d16;s13s17;s9d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38297 |
Area: | 415.721 |
Solvation: | -2.01005 |
Coulombic: | -33.6358 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 249.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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