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Chemical ID: 3930812
Chemical ID:
3930812
Name [?]:
2-(4-acetylpiperazin-1-yl)-6-methoxy-quinoline-3-carbonitrile
SMILES [?]:
CC(=O)N1CCN(CC1)c2c(cc3cc(ccc3n2)OC)C#N
InChi [?]:
InChI=1/C17H18N4O2/c1-12(22)20-5-7-21(8-6-20)17-14(11-18)9-13-10-15(23-2)3-4-16(13)19-17/h3-4,9-10H,5-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,16,17,5,9,6,8,12,14,22,2,13,11,15,18,10,23,19,4,7,3,20/E:(5,6)(7,8)/rA:23nCCONCCNCCCCCCCCCCCNOCCN/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s15;s20;s11;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18522 |
Area: | 505.169 |
Solvation: | -4.44401 |
Coulombic: | -37.1434 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.13 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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