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Chemical ID: 4490687
Chemical ID:
4490687
Name [?]:
2-(1-adamantyl)-N-(2-oxochromen-6-yl)-acetamide
SMILES [?]:
c1cc(=O)oc2c1cc(cc2)NC(=O)CC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C21H23NO3/c23-19(12-21-9-13-5-14(10-21)7-15(6-13)11-21)22-17-2-3-18-16(8-17)1-4-20(24)25-18/h1-4,8,13-15H,5-7,9-12H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,11,2,19,22,24,8,21,17,25,15,20,18,23,7,9,6,13,3,16,12,14,4,5/E:(5,6,7)(9,10,11)(13,14,15)/rA:25nCCCOOCCCCCCNCOCCCCCCCCCCC/rB:d1;s2;d3;s3;s5;s1s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72027 |
Area: | 507.787 |
Solvation: | -2.9744 |
Coulombic: | -39.2333 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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