Chemical ID: 5630123

c1cc(cc(c1)[N+](=O)[O-])C=CC2=NC(=CNc3cccc(c3)C(=O)O)C(=O)O2
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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Descriptor Annotations

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