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Chemical ID: 7406519
Chemical ID:
7406519
Name [?]:
None
SMILES [?]:
Cc1cccn2c1nc3c(c2=O)cc(c(=O)n3CCOC)C#N
InChi [?]:
InChI=1/C16H14N4O3/c1-10-4-3-5-19-13(10)18-14-12(16(19)22)8-11(9-17)15(21)20(14)6-7-23-2/h3-5,8H,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,4,3,5,18,19,13,22,2,14,10,7,9,15,11,23,8,6,17,16,12,20/rA:23nCCCCCNCNCCCOCCCONCCOCCN/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;d9;s6s10;d11;s10;d13;s14;d15;s9s15;s17;s18;s19;s20;s14;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91031 |
Area: | 483.026 |
Solvation: | -4.16534 |
Coulombic: | -47.8574 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -1.06 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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