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Chemical ID: 6643795

Cc1ccc(cc1)C(=O)NC(c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccc(cc3)C

Chemical ID:

6643795

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccc(cc3)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,14,13,15,3,7,26,28,4,6,25,29,17,2,27,5,24,12,16,11,8,22,10,21,18,9,23,19,20/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(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;s16;d18;s18;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.36049
Area:	647.391
Solvation:	-8.82429
Coulombic:	-57.6098

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