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Chemical ID: 5929382
Chemical ID:
5929382
Name [?]:
[4-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-methoxybenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)c5cccc(c5)OC
InChi [?]:
InChI=1/C28H29N3O3/c1-19-15-16-31-25(17-19)30-26(27(31)29-22-8-4-3-5-9-22)20-11-13-23(14-12-20)34-28(32)21-7-6-10-24(18-21)33-2/h6-7,10-18,22,29H,3-5,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,15,14,16,29,28,13,17,30,19,23,20,22,3,4,7,32,2,18,27,12,21,31,6,9,10,25,11,8,5,26,33,24/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6954 |
Area: | 701.163 |
Solvation: | -3.83369 |
Coulombic: | -52.6932 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.68 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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