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Chemical ID: 7006755

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

Chemical ID:

7006755

Name [?]:

2-[4-[3,5-dinitro-4-(p-tolylamino)benzoyl]aminobenzoyl]aminoacetic acid

SMILES [?]:

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

InChi [?]:

InChI=1/C23H19N5O8/c1-13-2-6-16(7-3-13)25-21-18(27(33)34)10-15(11-19(21)28(35)36)23(32)26-17-8-4-14(5-9-17)22(31)24-12-20(29)30/h2-11,25H,12H2,1H3,(H,24,31)(H,26,32)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,3,7,23,25,4,6,22,26,11,13,30,2,24,12,5,21,10,14,31,9,27,18,29,8,20,34,15,32,33,28,19,35,36,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(18,19)(27,28)(29,30)(33,34,35,36)/CRV:27.5,28.5/rA:36nCCCCCCCNCCCCCCN+OO-CONCCCCCCCONCCOON+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;s29;s30;d31;s31;s10;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₈
All Atoms:	55
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	0.366757
Area:	731.787
Solvation:	-17.9279
Coulombic:	-95.463

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	493.426
H-Bond Donors:	4
H-Bond Acceptors:	13
XLogP:	4.04
LogP (Chemaxon):	3.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value