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Chemical ID: 6787321
Chemical ID:
6787321
Name [?]:
None
SMILES [?]:
CCN1C(=O)C(C2CC1(Oc3c2cccc3)C)C(=O)c4ccccc4
InChi [?]:
InChI=1/C21H21NO3/c1-3-22-20(24)18(19(23)14-9-5-4-6-10-14)16-13-21(22,2)25-17-12-8-7-11-15(16)17/h4-12,16,18H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,23,22,24,14,15,21,25,13,16,8,20,12,7,11,6,18,4,9,3,19,5,10/E:(5,6)(9,10)/rA:25cCCNCOCCCCOCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;s9;s10;s7s11;d12;s13;d14;d11s15;s9;s6;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.71 |
Area: | 501.681 |
Solvation: | -3.83203 |
Coulombic: | -33.0836 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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