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Chemical ID: 4928062
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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