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Chemical ID: 4692977
Chemical ID:
4692977
Name [?]:
2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
c1ccc2c(c1)CCCC(=O)N2Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C17H15Cl2NO/c18-14-9-8-12(10-15(14)19)11-20-16-6-2-1-4-13(16)5-3-7-17(20)21/h1-2,4,6,8-10H,3,5,7,11H2
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,3,9,15,16,19,13,14,5,17,18,4,10,21,20,12,11/rA:21nCCCCCCCCCCONCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s4s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15Cl2NO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2745 |
Area: | 482.847 |
Solvation: | -1.79666 |
Coulombic: | -18.579 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 320.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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