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Chemical ID: 6006950

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6006950

Name [?]:

N-[(4-fluorophenyl)methyl]-3-nitro-N-(p-tolylcarbamoylmethylcarbamoylmethyl)benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23FN4O5/c1-17-5-11-21(12-6-17)28-23(31)14-27-24(32)16-29(15-18-7-9-20(26)10-8-18)25(33)19-3-2-4-22(13-19)30(34)35/h2-13H,14-16H2,1H3,(H,27,32)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,3,7,19,23,20,22,4,6,32,11,17,15,2,18,27,21,5,31,9,13,25,24,12,8,16,33,10,14,26,34,35/E:(5,6)(7,8)(9,10)(11,12)(34,35)/CRV:30.5/rA:35nCCCCCCCNCOCNCOCNCCCCCCCFCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₄O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.88327
Area:	726.621
Solvation:	-11.2823
Coulombic:	-73.716

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	478.472
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.56
LogP (Chemaxon):	3.53

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