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Chemical ID: 5927974
Chemical ID:
5927974
Name [?]:
2-benzyloxy-8-(2-chlorophenyl)-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cccc2OCc3ccccc3)c4ccccc4Cl
InChi [?]:
InChI=1/C24H24ClN3O/c1-24(2,3)27-23-21(18-12-7-8-13-19(18)25)26-22-20(14-9-15-28(22)23)29-16-17-10-5-4-6-11-17/h4-15,27H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,19,21,25,26,12,18,22,24,27,13,11,16,17,23,28,14,7,9,6,2,29,8,5,10,15/E:(1,2,3)(5,6)(10,11)/rA:29nCCCCNCCNCNCCCCOCCCCCCCCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s7;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24ClN3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3009 |
Area: | 599.913 |
Solvation: | -3.69691 |
Coulombic: | -35.2926 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.92 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.95 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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