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Chemical ID: 3990124

Chemical ID:

3990124

Name [?]:

4-[(3-methoxyphenyl)carbamoylmethoxy]benzoic acid

SMILES [?]:

COc1cccc(c1)NC(=O)COc2ccc(cc2)C(=O)O

InChi [?]:

InChI=1/C16H15NO5/c1-21-14-4-2-3-12(9-14)17-15(18)10-22-13-7-5-11(6-8-13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,5,6,4,16,18,15,19,8,12,17,7,14,3,10,20,9,11,21,22,2,13/E:(5,6)(7,8)(19,20)/rA:22nCOCCCCCCNCOCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅NO₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.76243
Area:	513.027
Solvation:	-6.06325
Coulombic:	-62.1786

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.294
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.2
LogP (Chemaxon):	2.14

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