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Chemical ID: 7006796

c1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-])Cl

Chemical ID:

7006796

Name [?]:

4-[4-(2-chlorophenyl)amino-3,5-dinitro-benzoyl]aminobenzoic acid

SMILES [?]:

c1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C20H13ClN4O7/c21-14-3-1-2-4-15(14)23-18-16(24(29)30)9-12(10-17(18)25(31)32)19(26)22-13-7-5-11(6-8-13)20(27)28/h1-10,23H,(H,22,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,22,24,21,25,10,12,23,11,20,4,5,9,13,8,17,26,32,19,7,29,14,18,27,28,30,31,15,16/E:(5,6)(7,8)(9,10)(16,17)(24,25)(27,28)(29,30,31,32)/CRV:24.5,25.5/rA:32nCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s9;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃ClN₄O₇
All Atoms:	45
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.05542
Area:	645.965
Solvation:	-17.2045
Coulombic:	-75.4898

Bond Count [?]

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

Chemical Properties

Molecular Weight:	456.793
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	5.05
LogP (Chemaxon):	4.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value