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Chemical ID: 5927812
Chemical ID:
5927812
Name [?]:
3-bromo-N-cyclohexyl-8-(2-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C20H22BrN3O/c1-25-17-10-6-5-9-16(17)19-20(22-15-7-3-2-4-8-15)24-13-14(21)11-12-18(24)23-19/h5-6,9-13,15,22H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,6,5,21,25,7,4,14,15,12,13,20,8,3,16,9,10,18,19,17,11,2/E:(3,4)(7,8)/rA:25nCOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrN3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4177 |
Area: | 539.634 |
Solvation: | -3.07319 |
Coulombic: | -32.4356 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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