ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5259276

Chemical ID:

5259276

Name [?]:

None

SMILES [?]:

CCOC(c1cc2cc3c(c(c2c(n1)O)O)CC=C3)OCC

InChi [?]:

InChI=1/C17H19NO4/c1-3-21-17(22-4-2)13-9-11-8-10-6-5-7-12(10)15(19)14(11)16(20)18-13/h5-6,8-9,17,19H,3-4,7H2,1-2H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,22,2,21,18,19,17,8,6,9,7,10,5,12,11,13,4,14,16,15,3,20/E:(1,2)(3,4)(21,22)/rA:22nCCOCCCCCCCCCCNOOCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s9;d10;s7s11;d12;d5s13;s13;s11;s10;s17;s9d18;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.64105
Area:	492.146
Solvation:	-4.66261
Coulombic:	-56.5902

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	301.337
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.4
LogP (Chemaxon):	3.33

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