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Chemical ID: 4501400
Chemical ID:
4501400
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cnc2c(c3c(cn2c1=O)CCO3)C#N
InChi [?]:
InChI=1/C14H11N3O4/c1-2-20-14(19)10-6-16-12-9(5-15)11-8(3-4-21-11)7-17(12)13(10)18/h6-7H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,20,7,13,12,10,6,11,9,15,4,21,8,14,16,5,3,19/rA:21nCCOCOCCNCCCCCNCOCCOCN/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s11;d12;s9s13;s6s14;d15;s12;s17;s11s18;s10;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49386 |
Area: | 465.415 |
Solvation: | -4.14152 |
Coulombic: | -48.937 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 285.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | -0.49 |
LogP (Chemaxon): | 0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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