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Chemical ID: 5242465
Chemical ID:
5242465
Name [?]:
None
SMILES [?]:
CN1CCc2c1cc(c3c2N(CC3)C)c4ccco4
InChi [?]:
InChI=1/C16H18N2O/c1-17-7-6-12-14(17)10-13(15-4-3-9-19-15)11-5-8-18(2)16(11)12/h3-4,9-10H,5-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,17,16,13,4,3,12,18,7,9,5,8,6,15,10,2,11,19/rA:19cCNCCCCCCCCNCCCCCCCO/rB:s1;s2;s3;s4;s2s5;d6;s7;d8;d5s9;s10;s11;s9s12;s11;s8;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.57292 |
Area: | 424.654 |
Solvation: | -3.04343 |
Coulombic: | -18.7563 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 254.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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