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Chemical ID: 4560108
Chemical ID:
4560108
Name [?]:
None
SMILES [?]:
COc1cccc(c1OC)C2c3c(c4ccccc4[nH]3)CCN2
InChi [?]:
InChI=1/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,17,5,15,6,18,4,21,22,14,13,7,19,3,11,12,8,23,20,2,9/rA:23cCOCCCCCCOCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;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: | 8.04825 |
Area: | 487.124 |
Solvation: | -4.12986 |
Coulombic: | -36.381 |
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: | 2.6 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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