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Chemical ID: 7210341
Chemical ID:
7210341
Name [?]:
4-(2-naphthyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
c1ccc2cc(ccc2c1)c3cc(n4c(n3)cc(n4)C(=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C18H10F3N3O2/c19-18(20,21)15-8-13(22-16-9-14(17(25)26)23-24(15)16)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,10,3,8,7,5,12,17,9,4,6,11,18,13,15,20,23,24,25,26,16,19,14,21,22/E:(19,20,21)(25,26)/rA:26nCCCCCCCCCCCCCNCNCCNCOO-CFFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s13;s14;d11s15;d15;s17;s14d18;s18;d20;s20;s13;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H9F3N3O2- |
All Atoms: | 35 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.4225 |
Area: | 517.202 |
Solvation: | -44.3525 |
Coulombic: | -33.7009 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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