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Chemical ID: 6645790
Chemical ID:
6645790
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,13,19,5,4,14,8,12,9,10,11,15,21,16,17,22,23,18,20/E:(18,19)(20,21)/CRV:17.5/rA:23nCCCCCCCCCCCCCCCOOOCON+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;s9d13;s14;d15;s15;s12;s18;s11s19;s8;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9NO6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.72349 |
Area: | 440.208 |
Solvation: | -8.2817 |
Coulombic: | -53.5332 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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