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Chemical ID: 4084554

Chemical ID:

4084554

Name [?]:

methyl 2-(2-furylcarbonylamino)-3-(4-hydroxyphenyl)-propanoate

SMILES [?]:

COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2ccco2

InChi [?]:

InChI=1/C15H15NO5/c1-20-15(19)12(9-10-4-6-11(17)7-5-10)16-14(18)13-3-2-8-21-13/h2-8,12,17H,9H2,1H3,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,19,18,8,12,9,11,20,6,7,10,5,17,15,3,14,13,16,4,2,21/E:(4,5)(6,7)/rA:21cCOCOCCCCCCCCONCOCCCCO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;s5;s14;d15;s15;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₅
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.92195
Area:	492.568
Solvation:	-4.39226
Coulombic:	-65.5638

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	289.283
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.4
LogP (Chemaxon):	1.4

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