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Chemical ID: 4172977
Chemical ID:
4172977
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CN2CCc3c4ccccc4[nH]c3C2
InChi [?]:
InChI=1/C20H22N2O2/c1-23-19-8-7-14(11-20(19)24-2)12-22-10-9-16-15-5-3-4-6-17(15)21-18(16)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,19,17,20,5,4,14,13,7,11,24,6,16,15,21,23,3,8,22,12,2,9/rA:24cCOCCCCCCOCCNCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d15s22;s12s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.61778 |
Area: | 521.356 |
Solvation: | -5.41612 |
Coulombic: | -30.7648 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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