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Chemical ID: 7006766

COc1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)NCC(=O)O)[N+](=O)[O-]

Chemical ID:

7006766

Name [?]:

2-[4-[4-(4-methoxyphenyl)amino-3,5-dinitro-benzoyl]aminobenzoyl]aminoacetic acid

SMILES [?]:

COc1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)NCC(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N5O9/c1-37-17-8-6-15(7-9-17)25-21-18(27(33)34)10-14(11-19(21)28(35)36)23(32)26-16-4-2-13(3-5-16)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:1,24,26,23,27,5,7,4,8,12,14,31,25,13,6,22,3,11,15,32,10,28,19,30,9,21,35,16,33,34,29,20,36,37,17,18,2/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:37nCOCCCCCCNCCCCCCN+OO-CONCCCCCCCONCCOON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;s31;d32;s32;s11;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₉
All Atoms:	56
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.464026
Area:	743.744
Solvation:	-19.0576
Coulombic:	-102.107

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.425
H-Bond Donors:	4
H-Bond Acceptors:	14
XLogP:	3.52
LogP (Chemaxon):	3.1

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