Chemical ID: 4928062

c1cscc1C(C2CCCCC2)C(=O)OCCN3CCCCCC3
Chemical ID:
4928062
Name [?]:
2-azepan-1-ylethyl 2-cyclohexyl-2-(3-thienyl)acetate
SMILES [?]:
c1cscc1C(C2CCCCC2)C(=O)OCCN3CCCCCC3
InChi [?]:
InChI=1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
InChi Info:
AuxInfo=1/0/N:21,22,10,9,11,20,23,8,12,1,19,24,17,16,2,4,7,5,6,13,18,14,15,3/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:24cCCSCCCCCCCCCCOOCCNCCCCCC/rB:d1;s2;s3;s1d4;s5;s6;s7;s8;s9;s10;s7s11;s6;d13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H31NO2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:11.1544
Area:548.368
Solvation:-2.55478
Coulombic:-25.8304
Bond Count [?]
All:26
Single:23
Double:3
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.532
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.86
LogP (Chemaxon):4.45

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Experimental Annotations

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Descriptor Annotations

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