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Chemical ID: 5930192
Chemical ID:
5930192
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5)Br
InChi [?]:
InChI=1/C26H24BrN3O2/c27-22-11-5-4-10-21(22)26(31)32-20-15-13-18(14-16-20)24-25(28-19-8-2-1-3-9-19)30-17-7-6-12-23(30)29-24/h4-7,10-17,19,28H,1-3,8-9H2
InChi Info:
AuxInfo=1/0/N:29,28,30,1,2,21,20,27,31,6,3,22,12,14,11,15,19,13,26,10,5,4,23,16,17,7,32,25,24,18,8,9/E:(2,3)(8,9)(13,14)(15,16)/rA:32nCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s17;s25;s26;s27;s28;s29;s26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24BrN3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8592 |
Area: | 655.834 |
Solvation: | -2.53671 |
Coulombic: | -46.3642 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 490.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.21 |
LogP (Chemaxon): | 6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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