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Chemical ID: 3965344
Chemical ID:
3965344
Name [?]:
2-(hydroxymethyl)-4-(1-hydroxy-2-tert-butylamino-ethyl)-phenol
SMILES [?]:
CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
InChi [?]:
InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,9,10,13,6,14,8,12,11,7,2,5,15,16,17/E:(1,2,3)/rA:17cCCCCNCCCCCCCCCOOO/rB:s1;s2;s2;s2;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s7;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.8822 |
Area: | 443.422 |
Solvation: | -4.20334 |
Coulombic: | -58.8036 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 239.311 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 1.44 |
LogP (Chemaxon): | 0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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