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Chemical ID: 7636781
Chemical ID:
7636781
Name [?]:
None
SMILES [?]:
c1cc2c(cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-])c(c1)O
InChi [?]:
InChI=1/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,23,5,11,17,3,4,12,6,22,10,7,8,9,13,19,24,14,15,20,21,16,18/E:(19,20)(21,22)/CRV:17.5/rA:24nCCCCCCCCCCCCCOOOCON+OO-CCO/rB:s1;d2;s3;s4;d5;s6;s3s7;d8;s9;d10;d7s11;s12;d13;s13;s10;s16;s9s17;s6;d19;s19;d4;d1s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9NO7 |
All Atoms: | 33 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 1.09501 |
Area: | 454.647 |
Solvation: | -10.2712 |
Coulombic: | -67.0385 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.29 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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