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Chemical ID: 4925450

Chemical ID:

4925450

Name [?]:

methyl 2-[(2,5-dihydroxyphenyl)methylamino]benzoate

SMILES [?]:

COC(=O)c1ccccc1NCc2cc(ccc2O)O

InChi [?]:

InChI=1/C15H15NO4/c1-20-15(19)12-4-2-3-5-13(12)16-9-10-8-11(17)6-7-14(10)18/h2-8,16-18H,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,8,6,9,16,17,14,12,13,15,5,10,18,3,11,20,19,4,2/rA:20nCOCOCCCCCCNCCCCCCCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.13509
Area:	469.867
Solvation:	-3.61159
Coulombic:	-64.5955

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	273.284
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.51
LogP (Chemaxon):	3.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value