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Chemical ID: 4692979
Chemical ID:
4692979
Name [?]:
2-[(4-chlorophenyl)methyl]-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
c1ccc2c(c1)CCCC(=O)N2Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H16ClNO/c18-15-10-8-13(9-11-15)12-19-16-6-2-1-4-14(16)5-3-7-17(19)20/h1-2,4,6,8-11H,3,5,7,12H2
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,3,9,15,19,16,18,13,14,5,17,4,10,20,12,11/E:(8,9)(10,11)/rA:20nCCCCCCCCCCONCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s4s10;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62758 |
Area: | 455.893 |
Solvation: | -1.76974 |
Coulombic: | -18.4432 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 285.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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