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Chemical ID: 3966605
Chemical ID:
3966605
Name [?]:
None
SMILES [?]:
CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
InChi [?]:
InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,2,16,5,4,6,12,13,18,3,7,11,19,8,10,15,9,20,21,14/E:(19,20)/rA:21cCCCCCCCCNCCCCOCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7d10;s11;s12;s13;s10s14;s15;s16;s15;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.29532 |
Area: | 453.34 |
Solvation: | -3.03819 |
Coulombic: | -46.3553 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.46 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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