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Chemical ID: 7464482
Chemical ID:
7464482
Name [?]:
8-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
CCOc1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)F
InChi [?]:
InChI=1/C19H16FN3O2/c1-2-25-14-9-5-12(6-10-14)17-15-16(11-3-7-13(20)8-4-11)21-19(24)18(15)23-22-17/h3-10,16H,2H2,1H3,(H,21,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,20,24,6,8,21,23,5,9,19,7,22,4,11,18,10,12,15,25,17,14,13,16,3/E:(3,4)(5,6)(7,8)(9,10)/rA:25cCCOCCCCCCCCCNNCONCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;d15;s15;s11s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16FN3O2 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.0806 |
Area: | 510.725 |
Solvation: | -4.68753 |
Coulombic: | -44.0687 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.75 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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