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Chemical ID: 7006760

Cc1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

Chemical ID:

7006760

Name [?]:

4-[3,5-dinitro-4-(p-tolylamino)benzoyl]aminobenzoic acid

SMILES [?]:

Cc1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H16N4O7/c1-12-2-6-15(7-3-12)22-19-17(24(29)30)10-14(11-18(19)25(31)32)20(26)23-16-8-4-13(5-9-16)21(27)28/h2-11,22H,1H3,(H,23,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,3,7,23,25,4,6,22,26,11,13,2,24,12,5,21,10,14,9,18,27,8,20,30,15,19,28,29,31,32,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(27,28)(29,30,31,32)/CRV:24.5,25.5/rA:32nCCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s10;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₇
All Atoms:	48
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.764824
Area:	647.655
Solvation:	-16.9562
Coulombic:	-75.094

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.375
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	4.87
LogP (Chemaxon):	4.89

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