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Chemical ID: 5236070
Chemical ID:
5236070
Name [?]:
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILES [?]:
c1cc(cc(c1)O)C23CCCCC2CN(CC3)CC4CC4
InChi [?]:
InChI=1/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2
InChi Info:
AuxInfo=1/0/N:11,10,1,12,2,6,20,21,9,17,16,4,18,14,19,3,13,5,8,15,7/E:(7,8)/rA:21cCCCCCCOCCCCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s8s12;s13;s14;s15;s8s16;s15;s18;s19;s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.89563 |
Area: | 471.701 |
Solvation: | -1.89688 |
Coulombic: | -23.5781 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 285.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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