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Chemical ID: 4915730
Chemical ID:
4915730
Name [?]:
None
SMILES [?]:
COc1cc2c3c(c1OCc4ccccc4)NCCC3NCC2
InChi [?]:
InChI=1/C19H22N2O2/c1-22-16-11-14-7-9-20-15-8-10-21-18(17(14)15)19(16)23-12-13-5-3-2-4-6-13/h2-6,11,15,20-21H,7-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,23,19,22,18,4,10,11,5,20,3,6,7,8,21,17,2,9/E:(3,4)(5,6)/rA:23cCOCCCCCCOCCCCCCCNCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s17;s18;s6s19;s20;s21;s5s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.85438 |
Area: | 492.389 |
Solvation: | -4.45534 |
Coulombic: | -36.7117 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.39 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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