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Chemical ID: 5687255
Chemical ID:
5687255
Name [?]:
1-cyclopropyl-6-fluoro-4-oxo-7-(2,3,5,6-tetrahydropyrazin-1-yl)quinoline-3-carboxylate
SMILES [?]:
c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4
InChi [?]:
InChI=1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:23,24,10,12,9,13,1,4,15,22,2,16,6,3,5,17,19,7,11,8,14,18,20,21/E:(1,2)(3,4)(5,6)(23,24)/rA:24nCCCCCCFNCCN+CCNCCCOCOO-CCC/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s8s12;s3;s14;d15;s2s16;d17;s16;d19;s19;s14;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18FN3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -53.7372 |
Area: | 503.504 |
Solvation: | -66.3248 |
Coulombic: | -1.07065 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.46 |
LogP (Chemaxon): | -3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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