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Chemical ID: 5574724
Chemical ID:
5574724
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CC2c3c(c4ccccc4[nH]3)CCN2
InChi [?]:
InChI=1/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,4,22,23,11,7,6,15,14,20,12,3,8,13,24,21,2,9/rA:24cCOCCCCCCOCCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;s12s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08602 |
Area: | 523.476 |
Solvation: | -5.00088 |
Coulombic: | -35.0392 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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