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Chemical ID: 6022803

Chemical ID:

6022803

Name [?]:

3-(3-furylcarbonyl-(2-furylmethyl)amino)propanoic acid

SMILES [?]:

c1cc(oc1)CN(CCC(=O)O)C(=O)c2ccoc2

InChi [?]:

InChI=1/C13H13NO5/c15-12(16)3-5-14(8-11-2-1-6-19-11)13(17)10-4-7-18-9-10/h1-2,4,6-7,9H,3,5,8H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,9,16,8,5,17,6,19,15,3,10,13,7,11,12,14,18,4/E:(15,16)/rA:19nCCCOCCNCCCOOCOCCCOC/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s10;s7;d13;s13;s15;d16;s17;d15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	6.48902
Area:	446.395
Solvation:	-4.67086
Coulombic:	-54.8684

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	263.246
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.12
LogP (Chemaxon):	0.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value