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Chemical ID: 5927896
Chemical ID:
5927896
Name [?]:
8-(4-chlorophenyl)-N-cyclohexyl-2,4-dimethyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cc(n2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)Cl)C
InChi [?]:
InChI=1/C21H24ClN3/c1-14-12-15(2)25-19(13-14)24-20(16-8-10-17(22)11-9-16)21(25)23-18-6-4-3-5-7-18/h8-13,18,23H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,15,14,16,13,17,19,23,20,22,3,7,2,4,18,21,12,6,9,10,24,11,8,5/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCNCCNCCNCCCCCCCCCCCCClC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8099 |
Area: | 534.728 |
Solvation: | -1.55831 |
Coulombic: | -25.9688 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 353.888 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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