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Chemical ID: 6941109
Chemical ID:
6941109
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)quinoline-2-carboxamide
SMILES [?]:
c1ccc2c(c1)ccc(n2)C(=O)Nc3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C18H14N2O3/c21-18(15-7-5-12-3-1-2-4-14(12)20-15)19-13-6-8-16-17(11-13)23-10-9-22-16/h1-8,11H,9-10H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,15,8,16,22,21,19,5,14,4,9,17,18,11,13,10,12,23,20/rA:23nCCCCCCCCCNCONCCCCCCOCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O3 |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.99258 |
Area: | 491.399 |
Solvation: | -3.29239 |
Coulombic: | -45.4588 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 306.315 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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