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Chemical ID: 3871008
Chemical ID:
3871008
Name [?]:
ethyl 2-[[8-(4-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H21N3O3/c1-4-25-17(23)11-20-19-18(14-6-8-15(24-3)9-7-14)21-16-10-5-13(2)12-22(16)19/h5-10,12,20H,4,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,25,2,15,19,23,20,22,16,6,13,14,18,21,11,4,9,8,7,10,12,5,24,3/E:(6,7)(8,9)/rA:25nCCOCOCNCCNCNCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71595 |
Area: | 563.044 |
Solvation: | -4.36014 |
Coulombic: | -49.6371 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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