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Chemical ID: 5928761
Chemical ID:
5928761
Name [?]:
8-(3-chlorophenyl)-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H26ClN3/c1-20(2,3)14-21(4,5)24-19-18(15-9-8-10-16(22)13-15)23-17-11-6-7-12-25(17)19/h6-13,24H,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,17,16,21,20,22,18,15,24,5,19,23,13,11,10,2,6,25,12,9,14/E:(1,2,3)(4,5)/rA:25nCCCCCCCCNCCNCNCCCCCCCCCCCl/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26ClN3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6678 |
Area: | 524.188 |
Solvation: | -1.43688 |
Coulombic: | -26.9625 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.904 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.04 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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