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Chemical ID: 6759793
Chemical ID:
6759793
Name [?]:
4-hydroxy-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILES [?]:
C1CCc2c(c(c(c(=O)[nH]2)C(=O)NCCC[NH+]3CCOCC3)O)C1
InChi [?]:
InChI=1/C17H25N3O4/c21-15-12-4-1-2-5-13(12)19-17(23)14(15)16(22)18-6-3-7-20-8-10-24-11-9-20/h1-11H2,(H,18,22)(H2,19,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,15,24,3,14,16,18,22,19,21,5,4,7,6,11,8,13,10,17,23,12,9,20/E:(8,9)(10,11)/rA:24nCCCCCCCCONCONCCCN+CCOCCOC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s4s8;s7;d11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s6;s1s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N3O4+ |
All Atoms: | 50 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.962 |
Area: | 546.847 |
Solvation: | -36.6331 |
Coulombic: | -31.4485 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.406 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 0.13 |
LogP (Chemaxon): | -0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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