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Chemical ID: 7266180

Chemical ID:

7266180

Name [?]:

N-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)-2-(2-naphthylsulfanyl)acetamide

SMILES [?]:

c1ccc2cc(ccc2c1)SCC(=O)NCC3COc4ccccc4O3

InChi [?]:

InChI=1/C21H19NO3S/c23-21(14-26-18-10-9-15-5-1-2-6-16(15)11-18)22-12-17-13-24-19-7-3-4-8-20(19)25-17/h1-11,17H,12-14H2,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,22,23,10,3,21,24,8,7,5,16,18,12,9,4,17,6,20,25,13,15,14,19,26,11/rA:26cCCCCCCCCCCSCCONCCCOCCCCCCO/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s17s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₃S
All Atoms:	45
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3272
Area:	587.18
Solvation:	-4.35231
Coulombic:	-40.1749

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	365.447
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.41
LogP (Chemaxon):	3.56

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