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Chemical ID: 7090242
Chemical ID:
7090242
Name [?]:
3-[5-methyl-8-(3-nitrophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]prop-2-enoic acid
SMILES [?]:
Cc1cccn2c1nc(c2C=CC(=O)O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13N3O4/c1-11-4-3-9-19-14(7-8-15(21)22)16(18-17(11)19)12-5-2-6-13(10-12)20(23)24/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,4,3,17,19,11,12,5,21,2,16,20,10,13,9,7,8,6,22,14,15,23,24/E:(21,22)(23,24)/CRV:20.5/rA:24nCCCCCNCNCCCCCOOCCCCCCN+OO-/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;w11;s12;d13;s13;s9;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O4 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.89038 |
Area: | 518.191 |
Solvation: | -8.0644 |
Coulombic: | -50.3966 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 323.303 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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