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Chemical ID: 4506777
Chemical ID:
4506777
Name [?]:
ethyl 7-amino-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cn(c2cc(c(cc2c1=O)[N+](=O)[O-])N)C3CC3
InChi [?]:
InChI=1/C15H15N3O5/c1-2-23-15(20)10-7-17(8-3-4-8)12-6-11(16)13(18(21)22)5-9(12)14(10)19/h5-8H,2-4,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,23,13,10,7,21,14,6,11,9,12,15,4,20,8,17,16,5,18,19,3/E:(3,4)(21,22)/CRV:18.5/rA:23nCCOCOCCNCCCCCCCON+OO-NCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s6s14;d15;s12;d17;s17;s11;s8;s21;s21s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.36217 |
Area: | 508.098 |
Solvation: | -8.34028 |
Coulombic: | -60.1288 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.297 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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