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Chemical ID: 5930252
Chemical ID:
5930252
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] heptanoate
SMILES [?]:
CCCCCCC(=O)Oc1ccc(cc1OC)c2c(n3ccccc3n2)NC4CCCCC4
InChi [?]:
InChI=1/C27H35N3O3/c1-3-4-5-9-15-25(31)33-22-17-16-20(19-23(22)32-2)26-27(28-21-12-7-6-8-13-21)30-18-11-10-14-24(30)29-26/h10-11,14,16-19,21,28H,3-9,12-13,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,4,31,30,32,5,23,22,29,33,24,6,12,11,21,14,13,28,10,15,25,7,18,19,27,26,20,8,16,9/E:(7,8)(12,13)/rA:33nCCCCCCCOOCCCCCCOCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;d18;s19;s20;d21;s22;d23;s20s24;s18d25;s19;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0256 |
Area: | 710.523 |
Solvation: | -3.73751 |
Coulombic: | -51.7789 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.87 |
LogP (Chemaxon): | 5.99 |
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
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