ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4360357

Chemical ID:

4360357

Name [?]:

N-[1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethyl]-3-phenyl-propanamide

SMILES [?]:

CC(c1ccc2c(c1)OCCO2)NC(=O)CCc3ccccc3

InChi [?]:

InChI=1/C19H21NO3/c1-14(16-8-9-17-18(13-16)23-12-11-22-17)20-19(21)10-7-15-5-3-2-4-6-15/h2-6,8-9,13-14H,7,10-12H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,17,4,5,16,11,10,8,2,18,3,6,7,14,13,15,12,9/E:(3,4)(5,6)/rA:23cCCCCCCCCOCCONCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s2;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	9.66934
Area:	536.355
Solvation:	-3.73953
Coulombic:	-38.6932

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	311.375
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.26
LogP (Chemaxon):	2.96

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