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Chemical ID: 7004998
Chemical ID:
7004998
Name [?]:
2-(1-adamantylaminomethyl)phenol
SMILES [?]:
c1ccc(c(c1)CNC23CC4CC(C2)CC(C4)C3)O
InChi [?]:
InChI=1/C17H23NO/c19-16-4-2-1-3-15(16)11-18-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14,18-19H,5-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,15,17,14,10,18,7,13,11,16,5,4,9,8,19/E:(5,6,7)(8,9,10)(12,13,14)/rA:19nCCCCCCCNCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s9s13;s13;s15;s11s16;s9s16;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23NO |
All Atoms: | 42 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88746 |
Area: | 423.726 |
Solvation: | -1.70568 |
Coulombic: | -27.0735 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.01 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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