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Chemical ID: 3871013
Chemical ID:
3871013
Name [?]:
ethyl 2-[(3-methyl-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1ccc(c2)C)c3ccccc3
InChi [?]:
InChI=1/C18H19N3O2/c1-3-23-16(22)12-19-18-17(14-7-5-4-6-8-14)20-15-11-13(2)9-10-21(15)18/h4-11,19H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,21,20,22,19,23,14,13,16,6,15,18,11,4,9,8,7,10,12,5,3/E:(5,6)(7,8)/rA:23nCCOCOCNCCNCNCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s15;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0946 |
Area: | 525.687 |
Solvation: | -3.04759 |
Coulombic: | -43.4338 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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