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Chemical ID: 4906279

c1cc(ccc1C(=O)Nc2ccc(c(c2)O)C(=O)O)C(=O)Nc3ccc(c(c3)O)C(=O)O

Chemical ID:

4906279

Name [?]:

4-[4-[(4-carboxy-3-hydroxy-phenyl)carbamoyl]benzoyl]amino-2-hydroxy-benzoic acid

SMILES [?]:

c1cc(ccc1C(=O)Nc2ccc(c(c2)O)C(=O)O)C(=O)Nc3ccc(c(c3)O)C(=O)O

InChi [?]:

InChI=1/C22H16N2O8/c25-17-9-13(5-7-15(17)21(29)30)23-19(27)11-1-2-12(4-3-11)20(28)24-14-6-8-16(22(31)32)18(26)10-14/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,5,4,11,24,12,25,15,28,6,3,10,23,13,26,14,27,7,20,17,30,9,22,16,29,8,21,18,19,31,32/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)/gE:(1,2)(3,4)/rA:32nCCCCCCCONCCCCCCOCOOCONCCCCCCOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;d17;s17;s3;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆N₂O₈
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58372
Area:	661.268
Solvation:	-6.94797
Coulombic:	-127.345

Bond Count [?]

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

Chemical Properties

Molecular Weight:	436.371
H-Bond Donors:	6
H-Bond Acceptors:	10
XLogP:	4.22
LogP (Chemaxon):	3.92

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