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Chemical ID: 6553353
Chemical ID:
6553353
Name [?]:
4-oxo-4-[N'-(3-phenylquinoxalin-2-yl)hydrazino]-butanoic acid
SMILES [?]:
c1ccc(cc1)c2c(nc3ccccc3n2)NNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C18H16N4O3/c23-15(10-11-16(24)25)21-22-18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,3,5,14,11,21,22,4,15,10,19,23,7,8,16,9,18,17,20,24,25/E:(2,3)(6,7)(24,25)/rA:25nCCCCCCCCNCCCCCCNNNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s8;s17;s18;d19;s19;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1573 |
Area: | 551.953 |
Solvation: | -3.64151 |
Coulombic: | -64.634 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.345 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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