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Chemical ID: 7020208

c1ccc(c(c1)C(=O)NC(c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3F)F

Chemical ID:

7020208

Name [?]:

2-fluoro-N-[(2-fluorobenzoyl)amino-(3-nitrophenyl)-methyl]-benzamide

SMILES [?]:

c1ccc(c(c1)C(=O)NC(c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3F)F

InChi [?]:

InChI=1/C21H15F2N3O4/c22-17-10-3-1-8-15(17)20(27)24-19(13-6-5-7-14(12-13)26(29)30)25-21(28)16-9-2-4-11-18(16)23/h1-12,19H,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,25,2,26,13,12,14,6,24,3,27,16,11,15,5,23,4,28,10,7,21,30,29,9,20,17,8,22,18,19/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(24,25)(27,28)(29,30)/gE:(1,2)/CRV:26.5/rA:30nCCCCCCCONCCCCCCCN+OO-NCOCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s10;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅F₂N₃O₄
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	3.29381
Area:	613.289
Solvation:	-12.0384
Coulombic:	-61.7211

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.358
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.68
LogP (Chemaxon):	4.06

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

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Chemical Mix	Source	External ID	Descriptor	Value