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Chemical ID: 5684810
Chemical ID:
5684810
Name [?]:
None
SMILES [?]:
CCCCCC(=O)N1c2ccccc2N=C3CC(CC(=C3C1c4cccc(c4Cl)Cl)O)(C)C
InChi [?]:
InChI=1/C27H30Cl2N2O2/c1-4-5-6-14-23(33)31-21-13-8-7-12-19(21)30-20-15-27(2,3)16-22(32)24(20)26(31)17-10-9-11-18(28)25(17)29/h7-13,26,32H,4-6,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,2,3,4,12,11,25,24,26,13,10,5,17,19,23,27,14,16,9,20,6,21,28,22,18,30,29,15,8,31,7/E:(2,3)/rA:33cCCCCCCONCCCCCCNCCCCCCCCCCCCCClClOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;s18;s19;s16d20;s8s21;s22;s23;d24;s25;d26;d23s27;s28;s27;s20;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30Cl2N2O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9148 |
Area: | 665.127 |
Solvation: | -2.71338 |
Coulombic: | -40.492 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 485.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.7 |
LogP (Chemaxon): | 6.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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