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Chemical ID: 4558812
Chemical ID:
4558812
Name [?]:
benzyl-[2-(3-pyridyl)-1-piperidyl]-phosphinic acid
SMILES [?]:
c1ccc(cc1)CP(=O)(N2CCCCC2c3cccnc3)O
InChi [?]:
InChI=1/C17H21N2O2P/c20-22(21,14-15-7-2-1-3-8-15)19-12-5-4-10-17(19)16-9-6-11-18-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,18,3,5,17,14,19,11,21,7,4,16,15,20,10,9,22,8/E:(2,3)(7,8)(20,21)/rA:22cCCCCCCCPONCCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;s16;d17;s18;d19;d16s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N2O2P |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.99938 |
Area: | 465.745 |
Solvation: | -4.64425 |
Coulombic: | -34.5233 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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