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Chemical ID: 5928079
Chemical ID:
5928079
Name [?]:
4-chloro-8-(3,4-dimethoxyphenyl)-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H22ClN3O2/c1-19(2,3)22-18-17(21-16-9-7-13(20)11-23(16)18)12-6-8-14(24-4)15(10-12)25-5/h6-11,22H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,25,23,17,13,18,14,21,11,16,12,19,20,9,7,6,2,15,8,5,10,24,22/E:(1,2,3)/rA:25nCCCCNCCNCNCCCCClCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58576 |
Area: | 538.184 |
Solvation: | -4.86885 |
Coulombic: | -38.4734 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.85 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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