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Chemical ID: 6600722
Chemical ID:
6600722
Name [?]:
(3,3-dimethyl-2-oxo-butyl) 4-[(2-chlorophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILES [?]:
CC(C)(C)C(=O)COC(=O)c1c2ccccc2nc3c1CCCC3=Cc4ccccc4Cl
InChi [?]:
InChI=1/C27H26ClNO3/c1-27(2,3)23(30)16-32-26(31)24-19-11-5-7-14-22(19)29-25-18(10-8-12-20(24)25)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15H,8,10,12,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,14,29,15,22,27,23,13,21,30,16,25,7,26,24,12,20,31,17,5,11,19,9,2,32,18,6,10,8/E:(1,2,3)/rA:32nCCCCCOCOCOCCCCCCCNCCCCCCCCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;d11s19;s20;s21;s22;s19s23;w24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClNO3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7049 |
Area: | 655.351 |
Solvation: | -3.67886 |
Coulombic: | -35.6513 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.953 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.77 |
LogP (Chemaxon): | 7.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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