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Chemical ID: 7123379
Chemical ID:
7123379
Name [?]:
[3-(4-chlorophenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(COc1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,12,14,11,15,6,8,13,7,10,2,16,5,17,9/E:(1,2,3)(4,5)(6,7)/rA:17cCCCCN+CCCOCCCCCCClO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s7;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21ClNO2+ |
All Atoms: | 38 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.2185 |
Area: | 469.395 |
Solvation: | -35.9534 |
Coulombic: | 11.3457 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 258.764 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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