ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4598456

Chemical ID:

4598456

Name [?]:

ethyl 4-(2-hydroxy-3-isopropylamino-propoxy)-3-methyl-benzofuran-2-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C

InChi [?]:

InChI=1/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,21,22,24,2,12,13,11,18,16,20,7,17,14,9,8,6,4,19,23,5,3,15,10/E:(2,3)/rA:24cCCOCOCCCCOCCCCOCCCNCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d9;s11;d12;d8s13;s14;s15;s16;s17;s18;s19;s20;s20;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅NO₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	8.86335
Area:	578.299
Solvation:	-5.59412
Coulombic:	-61.0007

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	335.395
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.32
LogP (Chemaxon):	2.49

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