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Chemical ID: 7348687

c1cc2c(cc1C=C3C(=O)c4ccc(cc4O3)OCC(=O)NCCC(=O)O)OCO2

Chemical ID:

7348687

Name [?]:

3-[2-[2-(benzo[1,3]dioxol-5-ylmethylene)-3-oxo-benzofuran-6-yl]oxyacetyl]aminopropanoic acid

SMILES [?]:

c1cc2c(cc1C=C3C(=O)c4ccc(cc4O3)OCC(=O)NCCC(=O)O)OCO2

InChi [?]:

InChI=1/C21H17NO8/c23-19(22-6-5-20(24)25)10-27-13-2-3-14-16(9-13)30-18(21(14)26)8-12-1-4-15-17(7-12)29-11-28-15/h1-4,7-9H,5-6,10-11H2,(H,22,23)(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,13,12,2,24,23,5,7,15,19,29,6,14,11,3,16,4,8,20,25,9,22,21,26,27,10,18,30,28,17/E:(24,25)/rA:30nCCCCCCCCCOCCCCCCOOCCONCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;d20;s20;s22;s23;s24;d25;s25;s4;s28;s3s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇NO₈
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10948
Area:	653.022
Solvation:	-8.21607
Coulombic:	-85.6995

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.362
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.02
LogP (Chemaxon):	1.41

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