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Chemical ID: 5928828
Chemical ID:
5928828
Name [?]:
3-chloro-8-(4-ethoxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Cl)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H30ClN3O/c1-7-28-18-11-8-16(9-12-18)20-21(26-23(5,6)15-22(2,3)4)27-14-17(24)10-13-19(27)25-20/h8-14,26H,7,15H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,22,23,2,6,8,15,5,9,16,13,24,7,14,4,17,10,11,25,21,19,18,20,12,3/E:(2,3,4)(5,6)(8,9)(11,12)/rA:28nCCOCCCCCCCCNCCCCCNClNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s21;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClN3O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1436 |
Area: | 584.756 |
Solvation: | -2.47524 |
Coulombic: | -33.9559 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.957 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.3 |
LogP (Chemaxon): | 6.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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