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Chemical ID: 4357711

COc1cc(ccc1Oc2ccc(cc2)[N+](=O)[O-])c3nnc4n3cc(cc4)C(F)(F)F

Chemical ID:

4357711

Name [?]:

7-[3-methoxy-4-(4-nitrophenoxy)-phenyl]-4-(trifluoromethyl)-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

COc1cc(ccc1Oc2ccc(cc2)[N+](=O)[O-])c3nnc4n3cc(cc4)C(F)(F)F

InChi [?]:

InChI=1/C20H13F3N4O4/c1-30-17-10-12(2-8-16(17)31-15-6-4-14(5-7-15)27(28)29)19-25-24-18-9-3-13(11-26(18)19)20(21,22)23/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,6,26,12,14,11,15,7,27,4,24,5,25,13,10,8,3,22,19,28,29,30,31,21,20,23,16,17,18,2,9/E:(4,5)(6,7)(21,22,23)(28,29)/CRV:27.5/rA:31nCOCCCCCCOCCCCCCN+OO-CNNCNCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s5;d19;s20;d21;s19s22;s23;d24;s25;s22d26;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃F₃N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	3.82947
Area:	608.276
Solvation:	-11.3774
Coulombic:	-53.6203

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.337
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.46
LogP (Chemaxon):	4.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value