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Chemical ID: 3967299
Chemical ID:
3967299
Name [?]:
None
SMILES [?]:
CN1CCN(CC1)C2=Nc3ccccc3Oc4c2cc(cc4)Cl
InChi [?]:
InChI=1/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,11,14,21,22,3,7,4,6,19,20,18,10,17,15,8,23,9,2,5,16/E:(8,9)(10,11)/rA:23nCNCCNCCCNCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;s16;s8s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94639 |
Area: | 498.724 |
Solvation: | -2.52172 |
Coulombic: | -26.6703 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 327.808 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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