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Chemical ID: 4492496
Chemical ID:
4492496
Name [?]:
2-[3-(2-chlorophenoxy)-2-hydroxy-propyl]amino-2-methyl-propan-1-ol
SMILES [?]:
CC(C)(CO)NCC(COc1ccccc1Cl)O
InChi [?]:
InChI=1/C13H20ClNO3/c1-13(2,9-16)15-7-10(17)8-18-12-6-4-3-5-11(12)14/h3-6,10,15-17H,7-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,13,15,12,7,9,4,8,16,11,2,17,6,5,18,10/E:(1,2)/rA:18cCCCCONCCCOCCCCCCClO/rB:s1;s2;s2;s4;s2;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s8;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20ClNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.61913 |
Area: | 481.697 |
Solvation: | -5.4233 |
Coulombic: | -50.3462 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 273.756 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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