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Chemical ID: 7180988
Chemical ID:
7180988
Name [?]:
propyl 2-methyl-5-oxo-4-(p-tolyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILES [?]:
CCCOC(=O)C1=C(NC2=CCCC(=O)C2C1c3ccc(cc3)C)C
InChi [?]:
InChI=1/C21H25NO3/c1-4-12-25-21(24)18-14(3)22-16-6-5-7-17(23)20(16)19(18)15-10-8-13(2)9-11-15/h6,8-11,19-20,22H,4-5,7,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,12,11,13,20,22,19,23,3,21,8,18,10,14,7,17,16,5,9,15,6,4/E:(8,9)(10,11)/rA:25cCCCOCOCCNCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;d10;s11;s12;s13;d14;s10s14;s7s16;s17;s18;d19;s20;d21;d18s22;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO3 |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2534 |
Area: | 531.501 |
Solvation: | -3.03412 |
Coulombic: | -38.4073 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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