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Chemical ID: 5930544
Chemical ID:
5930544
Name [?]:
[2-(3-bromo-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] hexanoate
SMILES [?]:
CCCCCC(=O)Oc1ccccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C25H30BrN3O2/c1-2-3-5-14-23(30)31-21-13-9-8-12-20(21)24-25(27-19-10-6-4-7-11-19)29-17-18(26)15-16-22(29)28-24/h8-9,12-13,15-17,19,27H,2-7,10-11,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,29,4,28,30,12,11,27,31,13,10,5,20,21,18,19,26,14,9,22,6,15,16,24,25,23,17,7,8/E:(6,7)(10,11)/rA:31nCCCCCCOOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;d18;s19;d20;s17s21;s15d22;s19;s16;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30BrN3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6043 |
Area: | 676.837 |
Solvation: | -2.31666 |
Coulombic: | -44.6629 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 484.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.37 |
LogP (Chemaxon): | 6.63 |
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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