ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4558757

Chemical ID:

4558757

Name [?]:

1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3-(2-hydroxyethoxy)propan-2-ol

SMILES [?]:

c1cc2c(cc1OCC(COCCO)O)c(c[nH]2)CCN

InChi [?]:

InChI=1/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2

InChi Info:

AuxInfo=1/0/N:1,2,19,20,13,12,5,17,10,8,16,9,6,4,3,21,18,14,15,11,7/rA:21cCCCCCCOCCCOCCOOCCNCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s9;s4;d16;s3s17;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂N₂O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	4.89637
Area:	532.101
Solvation:	-8.40616
Coulombic:	-68.8862

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	294.346
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	-0.28
LogP (Chemaxon):	0.58

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