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Chemical ID: 5929356
Chemical ID:
5929356
Name [?]:
[3-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-(4-chlorophenoxy)acetate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4cccc(c4)OC(=O)COc5ccc(cc5)Cl
InChi [?]:
InChI=1/C28H28ClN3O3/c1-19-14-15-32-25(16-19)31-27(28(32)30-22-7-3-2-4-8-22)20-6-5-9-24(17-20)35-26(33)18-34-23-12-10-21(29)11-13-23/h5-6,9-17,22,30H,2-4,7-8,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,20,19,13,17,21,31,33,30,34,3,4,7,23,27,2,18,32,12,29,22,6,25,9,10,35,11,8,5,26,28,24/E:(3,4)(7,8)(10,11)(12,13)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCOCOCOCCCCCCCl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s22;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28ClN3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1622 |
Area: | 743.676 |
Solvation: | -4.42972 |
Coulombic: | -52.3447 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 489.993 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.8 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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