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Chemical ID: 6914698
Chemical ID:
6914698
Name [?]:
6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid
SMILES [?]:
COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O
InChi [?]:
InChI=1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,20,21,26,25,5,4,12,15,17,28,23,7,14,10,18,13,11,16,27,19,22,6,24,8,3,29,9,30,31,2/E:(8,9,10)(14,15,16)(17,18,19)(29,30)/rA:31nCOCCCCCCCCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s13;s15;s11s16;s9s16;s6;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;s24;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28O3 |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1936 |
Area: | 610.59 |
Solvation: | -3.07115 |
Coulombic: | -38.631 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.57 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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