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Chemical ID: 7020165

Cc1cccc(c1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])NC(=O)c3cccc(c3)C

Chemical ID:

7020165

Name [?]:

3-methyl-N-[(3-methylbenzoyl)amino-(4-nitrophenyl)-methyl]-benzamide

SMILES [?]:

Cc1cccc(c1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])NC(=O)c3cccc(c3)C

InChi [?]:

InChI=1/C23H21N3O4/c1-15-5-3-7-18(13-15)22(27)24-21(17-9-11-20(12-10-17)26(29)30)25-23(28)19-8-4-6-16(2)14-19/h3-14,21H,1-2H3,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,30,4,26,3,27,5,25,13,17,14,16,7,29,2,28,12,6,24,15,11,8,22,10,21,18,9,23,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(22,23)(24,25)(27,28)(29,30)/gE:(1,2)/CRV:26.5/rA:30cCCCCCCCCONCCCCCCCN+OO-NCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₄
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.45974
Area:	651.501
Solvation:	-8.82779
Coulombic:	-57.6606

Bond Count [?]

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

Chemical Properties

Molecular Weight:	403.431
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.24
LogP (Chemaxon):	4.71

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value