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Chemical ID: 5483494
Chemical ID:
5483494
Name [?]:
N-(1-adamantylmethyl)-2,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-8-carboxamide
SMILES [?]:
c1cc2c(cc1C(=O)NCC34CC5CC(C3)CC(C5)C4)OCCO2
InChi [?]:
InChI=1/C20H25NO3/c22-19(16-1-2-17-18(8-16)24-4-3-23-17)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-2,8,13-15H,3-7,9-12H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,14,17,19,5,16,12,20,10,15,13,18,6,3,4,7,11,9,8,24,21/E:(5,6,7)(9,10,11)(13,14,15)/rA:24nCCCCCCCONCCCCCCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s4;s21;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46967 |
Area: | 506.483 |
Solvation: | -3.1924 |
Coulombic: | -39.1942 |
Bond Count [?]
All: | 28 |
Single: | 24 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.73 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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