ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7288020

Chemical ID:

7288020

Name [?]:

methyl 4-chloro-2-[4-(hydroxymethyl)benzoyl]amino-benzoate

SMILES [?]:

COC(=O)c1ccc(cc1NC(=O)c2ccc(cc2)CO)Cl

InChi [?]:

InChI=1/C16H14ClNO4/c1-22-16(21)13-7-6-12(17)8-14(13)18-15(20)11-4-2-10(9-19)3-5-11/h2-8,19H,9H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,16,18,15,19,7,6,9,20,17,14,8,5,10,12,3,22,11,21,13,4,2/E:(2,3)(4,5)/rA:22nCOCOCCCCCCNCOCCCCCCCOCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClNO₄
All Atoms:	36
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.30678
Area:	519.078
Solvation:	-3.67016
Coulombic:	-59.0763

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.739
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.17
LogP (Chemaxon):	3.28

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