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Chemical ID: 5927814
Chemical ID:
5927814
Name [?]:
3-bromo-N-cyclohexyl-8-(4-ethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C21H24BrN3O/c1-2-26-18-11-8-15(9-12-18)20-21(23-17-6-4-3-5-7-17)25-14-16(22)10-13-19(25)24-20/h8-14,17,23H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,22,26,6,8,15,5,9,16,13,7,14,21,4,17,10,11,19,20,18,12,3/E:(4,5)(6,7)(8,9)(11,12)/rA:26nCCOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24BrN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.713 |
Area: | 574.15 |
Solvation: | -2.6407 |
Coulombic: | -33.0911 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.96 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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