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Chemical ID: 5593967
Chemical ID:
5593967
Name [?]:
1-[3-(3-bromophenoxy)-2-hydroxy-propyl]piperidin-3-ol
SMILES [?]:
c1cc(cc(c1)Br)OCC(CN2CCCC(C2)O)O
InChi [?]:
InChI=1/C14H20BrNO3/c15-11-3-1-5-14(7-11)19-10-13(18)9-16-6-2-4-12(17)8-16/h1,3,5,7,12-13,17-18H,2,4,6,8-10H2
InChi Info:
AuxInfo=1/0/N:1,14,6,15,2,13,4,17,11,9,5,16,10,3,7,12,18,19,8/rA:19cCCCCCCBrOCCCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s10;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.80915 |
Area: | 483.632 |
Solvation: | -6.28164 |
Coulombic: | -44.2721 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.218 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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