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Chemical ID: 3873768
Chemical ID:
3873768
Name [?]:
3-bromo-N-cyclohexyl-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C20H22BrN3O/c1-25-17-10-7-14(8-11-17)19-20(22-16-5-3-2-4-6-16)24-13-15(21)9-12-18(24)23-19/h7-13,16,22H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,5,7,14,4,8,15,12,6,13,20,3,16,9,10,18,19,17,11,2/E:(3,4)(5,6)(7,8)(10,11)/rA:25nCOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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: | 10.9375 |
Area: | 546.63 |
Solvation: | -2.72827 |
Coulombic: | -32.8289 |
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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