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Chemical ID: 4558938
Chemical ID:
4558938
Name [?]:
5-methoxy-3,9,9-trimethyl-2,3,4,4a,9a,10-hexahydro-1H-acridine
SMILES [?]:
CC1CCC2C(C1)Nc3c(cccc3OC)C2(C)C
InChi [?]:
InChI=1/C17H25NO/c1-11-8-9-12-14(10-11)18-16-13(17(12,2)3)6-5-7-15(16)19-4/h5-7,11-12,14,18H,8-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,16,12,11,13,3,4,7,2,5,10,6,14,9,17,8,15/E:(2,3)/rA:19cCCCCCCCNCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;s5s10;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.94402 |
Area: | 428.295 |
Solvation: | -2.76335 |
Coulombic: | -20.5342 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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