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Chemical ID: 4785591
Chemical ID:
4785591
Name [?]:
[3-(2,6-dichlorophenyl)-5-methyl-isoxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-methanone
SMILES [?]:
Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)N3CC4(CC3CC(C4)(C)C)C
InChi [?]:
InChI=1/C21H24Cl2N2O2/c1-12-16(18(24-27-12)17-14(22)6-5-7-15(17)23)19(26)25-11-21(4)9-13(25)8-20(2,3)10-21/h5-7,13H,8-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,10,9,11,22,20,24,18,2,21,8,12,3,7,4,15,23,19,14,13,5,17,16,6/E:(2,3)(6,7)(14,15)(22,23)/rA:27cCCCCNOCCCCCCClClCONCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s12;s8;s3;d15;s15;s17;s18;s19;s17s20;s21;s22;s19s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24Cl2N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7857 |
Area: | 532.259 |
Solvation: | -2.52074 |
Coulombic: | -22.4821 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 407.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.34 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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