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Chemical ID: 4492850
Chemical ID:
4492850
Name [?]:
None
SMILES [?]:
c1cc(ccc1C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H15FN2O7/c26-15-4-8-18-17(10-15)23(29)21-22(14-2-5-16(6-3-14)28(31)32)27(25(30)24(21)35-18)11-13-1-7-19-20(9-13)34-12-33-19/h1-10,22H,11-12H2
InChi Info:
AuxInfo=1/0/N:24,1,5,14,2,4,25,15,28,12,22,30,23,6,13,3,11,16,26,27,8,7,9,18,19,32,21,33,10,20,34,35,31,29,17/E:(2,3)(5,6)(31,32)/CRV:28.5/rA:35cCCCCCCCCCOCCCCCCOCCONCCCCCCCOCOFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;d19;s7s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;s13;s3;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H15FN2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.79138 |
Area: | 656.868 |
Solvation: | -11.6303 |
Coulombic: | -65.3298 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 474.394 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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