ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5838143

Cc1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)C(=O)Nc3ccc(cc3C(=O)O)C

Chemical ID:

5838143

Name [?]:

2-[3-[(2-carboxy-4-methyl-phenyl)carbamoyl]benzoyl]amino-5-methyl-benzoic acid

SMILES [?]:

Cc1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)C(=O)Nc3ccc(cc3C(=O)O)C

InChi [?]:

InChI=1/C24H20N2O6/c1-13-6-8-19(17(10-13)23(29)30)25-21(27)15-4-3-5-16(12-15)22(28)26-20-9-7-14(2)11-18(20)24(31)32/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,32,16,15,17,3,25,4,24,7,27,19,2,26,14,18,6,28,5,23,12,20,8,29,11,22,13,21,9,10,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(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:32nCCCCCCCCOONCOCCCCCCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₂O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6326
Area:	656.904
Solvation:	-3.79005
Coulombic:	-99.4592

Bond Count [?]

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

Chemical Properties

Molecular Weight:	432.425
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	5.36
LogP (Chemaxon):	5.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value