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Chemical ID: 5927880
Chemical ID:
5927880
Name [?]:
3-chloro-N-cyclohexyl-8-(2,5-dimethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(c(c1)c2c(n3cc(ccc3n2)Cl)NC4CCCCC4)OC
InChi [?]:
InChI=1/C21H24ClN3O2/c1-26-16-9-10-18(27-2)17(12-16)20-21(23-15-6-4-3-5-7-15)25-13-14(22)8-11-19(25)24-20/h8-13,15,23H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,23,22,24,21,25,14,4,5,15,8,12,13,20,3,7,6,16,9,10,18,19,17,11,2,26/E:(4,5)(6,7)/rA:27nCOCCCCCCCCNCCCCCNClNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;s22;s23;s20s24;s6;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0865 |
Area: | 581.441 |
Solvation: | -4.4495 |
Coulombic: | -38.6117 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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