ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5109550

Chemical ID:

5109550

Name [?]:

ethyl 3-[bis(2-hydroxyethyl)amino]benzoate

SMILES [?]:

CCOC(=O)c1cccc(c1)N(CCO)CCO

InChi [?]:

InChI=1/C13H19NO4/c1-2-18-13(17)11-4-3-5-12(10-11)14(6-8-15)7-9-16/h3-5,10,15-16H,2,6-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,8,7,9,13,16,14,17,11,6,10,4,12,15,18,5,3/E:(6,7)(8,9)(15,16)/rA:18nCCOCOCCCCCCNCCOCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.18148
Area:	460.806
Solvation:	-4.33866
Coulombic:	-59.205

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	253.294
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.17
LogP (Chemaxon):	1.31

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