ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7020166

Cc1ccc(cc1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccc(cc3)C

Chemical ID:

7020166

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccc(cc3)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,3,7,26,28,4,6,25,29,13,17,14,16,2,27,12,5,24,15,11,8,22,10,21,18,9,23,19,20/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:30nCCCCCCCCONCCCCCCCN+OO-NCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.43587
Area:	650.63
Solvation:	-8.82987
Coulombic:	-57.6322

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

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

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