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Chemical ID: 5657903
Chemical ID:
5657903
Name [?]:
1-benzyloxy-3-(2,3,4,5-tetrahydropyrrol-1-yl)propan-2-ol
SMILES [?]:
c1ccc(cc1)COCC(C[NH+]2CCCC2)O
InChi [?]:
InChI=1/C14H21NO2/c16-14(10-15-8-4-5-9-15)12-17-11-13-6-2-1-3-7-13/h1-3,6-7,14,16H,4-5,8-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,15,3,5,13,16,11,7,9,4,10,12,17,8/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCCCCCCCOCCCN+CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s12s15;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22NO2+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.8913 |
Area: | 446.566 |
Solvation: | -34.0554 |
Coulombic: | 4.36961 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.33 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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