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Chemical ID: 5930534
Chemical ID:
5930534
Name [?]:
[4-(3-bromo-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclobutanecarboxylate
SMILES [?]:
c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4)OC(=O)C5CCC5
InChi [?]:
InChI=1/C24H26BrN3O2/c25-18-11-14-21-27-22(23(28(21)15-18)26-19-7-2-1-3-8-19)16-9-12-20(13-10-16)30-24(29)17-5-4-6-17/h9-15,17,19,26H,1-8H2
InChi Info:
AuxInfo=1/0/N:21,20,22,29,28,30,19,23,1,5,12,2,4,13,10,6,27,11,18,3,14,7,8,25,16,17,15,9,26,24/E:(2,3)(5,6)(7,8)(9,10)(12,13)/rA:30nCCCCCCCCNCCCCCNBrNCCCCCCOCOCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s21;s18s22;s3;s24;d25;s25;s27;s28;s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26BrN3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5384 |
Area: | 633.876 |
Solvation: | -2.30849 |
Coulombic: | -44.0115 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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