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Chemical ID: 5630123
Chemical ID:
5630123
Name [?]:
3-[[2-[2-(3-nitrophenyl)vinyl]-5-oxo-oxazol-4-ylidene]methylamino]benzoic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=CC2=NC(=CNc3cccc(c3)C(=O)O)C(=O)O2
InChi [?]:
InChI=1/C19H13N3O6/c23-18(24)13-4-2-5-14(10-13)20-11-16-19(25)28-17(21-16)8-7-12-3-1-6-15(9-12)22(26)27/h1-11,20H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,2,20,18,6,10,11,4,22,15,3,21,17,5,14,12,23,26,16,13,7,24,25,27,8,9,28/E:(23,24)(26,27)/CRV:22.5/rA:28nCCCCCCN+OO-CCCNCCNCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s13;w14;s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s14;d26;s12s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13N3O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22813 |
Area: | 601.796 |
Solvation: | -8.81677 |
Coulombic: | -76.9627 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.323 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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