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Chemical ID: 5800769

CCOC(=O)c1ccc(cc1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Nc3ccc(c(c3)F)C)[N+](=O)[O-]

Chemical ID:

5800769

Name [?]:

ethyl 4-[4-(3-fluoro-4-methyl-phenyl)amino-3,5-dinitro-benzoyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Nc3ccc(c(c3)F)C)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19FN4O7/c1-3-35-23(30)14-5-8-16(9-6-14)26-22(29)15-10-19(27(31)32)21(20(11-15)28(33)34)25-17-7-4-13(2)18(24)12-17/h4-12,25H,3H2,1-2H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,27,7,11,26,8,10,16,20,30,28,6,15,9,25,29,17,19,18,13,4,31,24,12,33,21,14,5,34,35,22,23,3/E:(5,6)(8,9)(10,11)(19,20)(27,28)(31,32,33,34)/CRV:27.5,28.5/rA:35nCCOCOCCCCCCNCOCCCCCCN+OO-NCCCCCCFCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s24;s25;d26;s27;d28;d25s29;s29;s28;s17;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉FN₄O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	0.099205
Area:	707.496
Solvation:	-17.5882
Coulombic:	-71.3214

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.418
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	5.56
LogP (Chemaxon):	5.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value