ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7690042

c1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4cc(ccc4OCc5cccc(c5)F)[N+](=O)[O-])C#N)N

Chemical ID:

7690042

Name [?]:

None

SMILES [?]:

c1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4cc(ccc4OCc5cccc(c5)F)[N+](=O)[O-])C#N)N

InChi [?]:

InChI=1/C26H18FN5O4/c27-17-8-4-5-15(11-17)14-35-21-10-9-18(32(33)34)12-19(21)22-20(13-28)25(29)36-26-23(22)24(30-31-26)16-6-2-1-3-7-16/h1-12,22H,14,29H2,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,25,3,5,27,19,20,29,17,34,23,24,4,28,18,16,14,21,15,8,7,13,9,30,35,36,11,10,31,32,33,22,12/E:(2,3)(6,7)(33,34)/CRV:32.5/rA:36cCCCCCCCCCNNOCCCCCCCCCOCCCCCCCFN+OO-CNN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s8s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s23;s24;d25;s26;d27;d24s28;s28;s18;d31;s31;s14;t34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₈FN₅O₄
All Atoms:	54
Heavy Atoms:	36
Chiral Atoms:	None

ZAP Information [?]

Total:	5.80493
Area:	650.57
Solvation:	-10.4593
Coulombic:	-60.9913

Bond Count [?]

All:	40
Single:	26
Double:	13
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.88
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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