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Chemical ID: 4492007
Chemical ID:
4492007
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])Cc5ccc(cc5)F
InChi [?]:
InChI=1/C24H15FN2O5/c25-16-9-5-14(6-10-16)13-26-21(15-7-11-17(12-8-15)27(30)31)20-22(28)18-3-1-2-4-19(18)32-23(20)24(26)29/h1-12,21H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,27,31,17,21,28,30,18,20,25,26,16,29,19,5,4,9,15,7,10,12,32,14,22,8,13,23,24,11/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:27.5/rA:32cCCCCCCCOCCOCONCCCCCCCN+OO-CCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H15FN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.68649 |
Area: | 619.631 |
Solvation: | -9.80429 |
Coulombic: | -51.6234 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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