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Chemical ID: 4565037
Chemical ID:
4565037
Name [?]:
9-methyl-8-(3,4,5-trimethoxyphenyl)-4,7,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
SMILES [?]:
Cn1c2ccncc2nc1c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C16H17N3O3/c1-19-12-5-6-17-9-11(12)18-16(19)10-7-13(20-2)15(22-4)14(8-10)21-3/h5-9H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,22,20,4,5,16,12,7,11,8,3,15,13,14,10,6,9,2,17,21,19/E:(2,3)(7,8)(13,14)(20,21)/rA:22nCNCCCNCCNCCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.64186 |
Area: | 475.741 |
Solvation: | -6.25167 |
Coulombic: | -37.6498 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.325 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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