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Chemical ID: 4811706
Chemical ID:
4811706
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H18N2O5/c28-23-19-11-4-5-12-20(19)32-24-21(23)22(17-9-6-10-18(15-17)27(30)31)26(25(24)29)14-13-16-7-2-1-3-8-16/h1-12,15,22H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,26,3,5,25,27,15,18,7,8,29,4,24,28,14,19,11,10,12,21,22,9,30,13,23,31,32,20/E:(2,3)(7,8)(30,31)/CRV:27.5/rA:32cCCCCCCCCNCCCOCCCCCCOCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.82793 |
Area: | 630.344 |
Solvation: | -8.93066 |
Coulombic: | -48.6822 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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