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Chemical ID: 5522462
Chemical ID:
5522462
Name [?]:
ethyl 4-[3-[(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]-2-hydroxy-propyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)CC(COCC2=CCC3CC2C3(C)C)O
InChi [?]:
InChI=1/C20H34N2O4/c1-4-26-19(24)22-9-7-21(8-10-22)12-17(23)14-25-13-15-5-6-16-11-18(15)20(16,2)3/h5,16-18,23H,4,6-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,18,19,8,10,7,11,21,12,16,14,17,20,13,22,4,23,9,6,26,5,15,3/E:(2,3)(7,8)(9,10)/rA:26cCCOCONCCNCCCCCOCCCCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;s13;s14;s15;s16;d17;s18;s19;s20;s17s21;s20s22;s23;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H34N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.97136 |
Area: | 620.387 |
Solvation: | -5.53831 |
Coulombic: | -58.7362 |
Bond Count [?]
All: | 28 |
Single: | 26 |
Double: | 2 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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