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Chemical ID: 6006977

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

6006977

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C26H25FN4O5/c1-17-3-11-22(12-4-17)29-24(32)14-28-25(33)16-30(15-19-6-9-21(27)10-7-19)26(34)20-8-5-18(2)23(13-20)31(35)36/h3-13H,14-16H2,1-2H3,(H,28,33)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,36,3,7,29,19,23,28,20,22,4,6,32,11,17,15,2,30,18,27,21,5,31,9,13,25,24,12,8,16,33,10,14,26,34,35/E:(3,4)(6,7)(9,10)(11,12)(35,36)/CRV:31.5/rA:36nCCCCCCCNCOCNCOCNCCCCCCCFCOCCCCCCN+OO-C/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅FN₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.89234
Area:	743.116
Solvation:	-10.6856
Coulombic:	-74.2066

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	492.499
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.78
LogP (Chemaxon):	4.0

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