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Chemical ID: 4710372
Chemical ID:
4710372
Name [?]:
9-phenyl-4-(trifluoromethyl)-8-oxa-2,7-diazabicyclo[4.3.0]nona-2,4,6,9-tetraene
SMILES [?]:
c1ccc(cc1)c2c3c(cc(cn3)C(F)(F)F)no2
InChi [?]:
InChI=1/C13H7F3N2O/c14-13(15,16)9-6-10-11(17-7-9)12(19-18-10)8-4-2-1-3-5-8/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,12,4,11,9,8,7,14,15,16,17,13,18,19/E:(2,3)(4,5)(14,15,16)/rA:19nCCCCCCCCCCCCNCFFFNO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;s8d12;s11;s14;s14;s14;d9;s7s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7F3N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57035 |
Area: | 404.092 |
Solvation: | -2.53195 |
Coulombic: | -29.4029 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.203 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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