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Chemical ID: 7462513
Chemical ID:
7462513
Name [?]:
1-benzo[1,3]dioxol-5-yl-3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propan-1-ol
SMILES [?]:
c1cc2c(cc1C(CC[NH+]3CCCCC3)O)OCO2
InChi [?]:
InChI=1/C15H21NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10,13,17H,1-3,6-9,11H2/p+1
InChi Info:
AuxInfo=1/1/N:13,12,14,1,2,8,11,15,9,5,18,6,7,3,4,10,16,19,17/E:(2,3)(7,8)/rA:19cCCCCCCCCCN+CCCCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s7;s4;s17;s3s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22NO3+ |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.4307 |
Area: | 462.179 |
Solvation: | -33.9852 |
Coulombic: | -3.26733 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.34 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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