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Chemical ID: 5930190
Chemical ID:
5930190
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-ethylbenzoate
SMILES [?]:
CCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C28H29N3O2/c1-2-20-11-13-22(14-12-20)28(32)33-24-17-15-21(16-18-24)26-27(29-23-8-4-3-5-9-23)31-19-7-6-10-25(31)30-26/h6-7,10-19,23,29H,2-5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,31,30,32,23,22,29,33,24,4,8,5,7,14,16,13,17,21,3,15,6,28,12,25,18,19,9,27,26,20,10,11/E:(4,5)(8,9)(11,12)(13,14)(15,16)(17,18)/rA:33nCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;d21;s22;d23;s20s24;s18d25;s19;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7034 |
Area: | 683.153 |
Solvation: | -2.37542 |
Coulombic: | -47.1109 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.31 |
LogP (Chemaxon): | 6.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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