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Chemical ID: 4692981
Chemical ID:
4692981
Name [?]:
2-[(2-chlorophenyl)methyl]-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
c1ccc2c(c1)CCCC(=O)N2Cc3ccccc3Cl
InChi [?]:
InChI=1/C17H16ClNO/c18-15-9-3-1-7-14(15)12-19-16-10-4-2-6-13(16)8-5-11-17(19)20/h1-4,6-7,9-10H,5,8,11-12H2
InChi Info:
AuxInfo=1/0/N:16,1,17,2,8,6,15,7,18,3,9,13,5,14,19,4,10,20,12,11/rA:20nCCCCCCCCCCONCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s4s10;s12;s13;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81622 |
Area: | 431.912 |
Solvation: | -1.98159 |
Coulombic: | -18.0173 |
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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