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Chemical ID: 4560829
Chemical ID:
4560829
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)OC)C2c3c(c4ccccc4[nH]3)CCN2
InChi [?]:
InChI=1/C19H20N2O2/c1-22-12-7-8-15(17(11-12)23-2)18-19-14(9-10-20-18)13-5-3-4-6-16(13)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,17,15,18,4,5,21,22,8,3,14,13,6,19,7,11,12,23,20,2,9/rA:23cCOCCCCCCOCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;s11s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.55538 |
Area: | 491.703 |
Solvation: | -3.73719 |
Coulombic: | -35.6693 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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