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Chemical ID: 3863110
Chemical ID:
3863110
Name [?]:
2-ethoxy-4-[5-methyl-9-(tetrahydrofuran-2-ylmethylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]-phenol
SMILES [?]:
CCOc1cc(ccc1O)c2c(n3cccc(c3n2)C)NCC4CCCO4
InChi [?]:
InChI=1/C21H25N3O3/c1-3-26-18-12-15(8-9-17(18)25)19-21(22-13-16-7-5-11-27-16)24-10-4-6-14(2)20(24)23-19/h4,6,8-10,12,16,22,25H,3,5,7,11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,15,25,16,24,7,8,14,26,5,22,17,6,23,9,4,11,18,12,21,19,13,10,3,27/rA:27cCCOCCCCCCOCCNCCCCCNCNCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s17;s12;s21;s22;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.85796 |
Area: | 588.358 |
Solvation: | -5.85098 |
Coulombic: | -54.593 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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