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Chemical ID: 7020446

c1ccc(c(c1)C(NC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3cccc(c3)[N+](=O)[O-])F

Chemical ID:

7020446

Name [?]:

N-[(2-fluorophenyl)-(3-nitrobenzoyl)amino-methyl]-3-nitro-benzamide

SMILES [?]:

c1ccc(c(c1)C(NC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3cccc(c3)[N+](=O)[O-])F

InChi [?]:

InChI=1/C21H15FN4O6/c22-18-10-2-1-9-17(18)19(23-20(27)13-5-3-7-15(11-13)25(29)30)24-21(28)14-6-4-8-16(12-14)26(31)32/h1-12,19H,(H,23,27)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,13,25,12,24,14,26,6,3,16,28,11,23,15,27,5,4,7,9,21,32,8,20,17,29,10,22,18,19,30,31/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)(29,30,31,32)/gE:(1,2)/CRV:25.5,26.5/rA:32nCCCCCCCNCOCCCCCCN+OO-NCOCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s7;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅FN₄O₆
All Atoms:	47
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	0.273195
Area:	661.705
Solvation:	-16.2694
Coulombic:	-69.0404

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.366
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.29
LogP (Chemaxon):	3.87

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