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Chemical ID: 4306702

COc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)Nc4cc(cc(c4)OC)[N+](=O)[O-])C(F)(F)F

Chemical ID:

4306702

Name [?]:

N-(3-methoxy-5-nitro-phenyl)-4-(4-methoxyphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxamide

SMILES [?]:

COc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)Nc4cc(cc(c4)OC)[N+](=O)[O-])C(F)(F)F

InChi [?]:

InChI=1/C22H16F3N5O5/c1-34-15-5-3-12(4-6-15)17-10-19(22(23,24)25)29-20(27-17)11-18(28-29)21(31)26-13-7-14(30(32)33)9-16(8-13)35-2/h3-11H,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,28,5,7,4,8,22,26,24,10,15,6,21,23,3,25,9,16,11,13,18,32,33,34,35,20,14,17,12,29,19,30,31,2,27/E:(3,4)(5,6)(23,24,25)(32,33)/CRV:30.5/rA:35nCOCCCCCCCCCNCNCCNCONCCCCCCOCN+OO-CFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d9s13;d13;s15;s12d16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s23;d29;s29;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆F₃N₅O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.3056
Area:	691.786
Solvation:	-10.989
Coulombic:	-75.9697

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.388
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.59
LogP (Chemaxon):	4.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value