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Chemical ID: 5928736
Chemical ID:
5928736
Name [?]:
8-(3,4-dimethoxyphenyl)-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)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C23H31N3O2/c1-22(2,3)15-23(4,5)25-21-20(24-19-10-8-9-13-26(19)21)16-11-12-17(27-6)18(14-16)28-7/h8-14,25H,15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,28,26,17,16,18,20,21,15,24,5,19,22,23,13,11,10,2,6,12,9,14,27,25/E:(1,2,3)(4,5)/rA:28nCCCCCCCCNCCNCNCCCCCCCCCCOCOC/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;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24618 |
Area: | 562.237 |
Solvation: | -4.80975 |
Coulombic: | -39.2425 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.98 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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