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Chemical ID: 4562852
Chemical ID:
4562852
Name [?]:
None
SMILES [?]:
COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4cccnc4
InChi [?]:
InChI=1/C18H13N3O2/c1-23-18(22)15-9-13-12-6-2-3-7-14(12)20-17(13)16(21-15)11-5-4-8-19-10-11/h2-10,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,20,19,9,12,21,6,23,18,8,7,13,5,16,15,3,22,14,17,4,2/rA:23nCOCOCCCCCCCCCNCCNCCCCNC/rB:s1;s2;d3;s3;s5;d6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;d15;d5s16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54221 |
Area: | 496.086 |
Solvation: | -2.85994 |
Coulombic: | -42.8559 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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