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Chemical ID: 7247236

Chemical ID:

7247236

Name [?]:

2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)-N-(1-methyl-3-phenyl-propyl)-acetamide

SMILES [?]:

CC(CCc1ccccc1)NC(=O)CSc2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C20H23NO3S/c1-15(7-8-16-5-3-2-4-6-16)21-20(22)14-25-17-9-10-18-19(13-17)24-12-11-23-18/h2-6,9-10,13,15H,7-8,11-12,14H2,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,8,7,9,6,10,3,4,17,18,24,23,21,14,2,5,16,19,20,12,11,13,25,22,15/E:(3,4)(5,6)/rA:25cCCCCCCCCCCNCOCSCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃NO₃S
All Atoms:	48
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3893
Area:	594.662
Solvation:	-4.47721
Coulombic:	-38.8274

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.468
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.98
LogP (Chemaxon):	3.46

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