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Chemical ID: 5206459
Chemical ID:
5206459
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Nn2cnc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C17H13N3/c1-2-7-14(8-3-1)19-20-12-18-16-11-10-13-6-4-5-9-15(13)17(16)20/h1-12,19H
InChi Info:
AuxInfo=1/0/N:1,2,6,16,15,17,3,5,14,19,20,9,18,4,13,11,12,10,7,8/E:(2,3)(7,8)/rA:20nCCCCCCNNCNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8s11;d12;s13;d14;s15;d16;s13s17;d18;d11s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96001 |
Area: | 435.883 |
Solvation: | -1.93705 |
Coulombic: | -19.6581 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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