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Chemical ID: 4939184
Chemical ID:
4939184
Name [?]:
None
SMILES [?]:
CCC1(C(=O)c2cccn2-c3ccccc3O1)c4cccc(c4)C
InChi [?]:
InChI=1/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,13,14,20,8,21,19,12,7,15,9,23,22,18,11,6,16,4,3,10,5,17/rA:24cCCCCOCCCCNCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s3s16;s3;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.58344 |
Area: | 480.027 |
Solvation: | -2.41723 |
Coulombic: | -27.7604 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 317.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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