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Chemical ID: 3966088
Chemical ID:
3966088
Name [?]:
None
SMILES [?]:
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
InChi [?]:
InChI=1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,13,14,3,7,4,6,11,12,18,17,15,10,8,23,16,9,2,5/E:(8,9)(10,11)/rA:23nCNCCNCCCNCCCCCCNCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;s16;s8s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4568 |
Area: | 502.786 |
Solvation: | -2.11288 |
Coulombic: | -29.89 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 326.823 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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