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Chemical ID: 4489607
Chemical ID:
4489607
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)[N+](=O)[O-])Cc5ccccc5Cl
InChi [?]:
InChI=1/C25H17ClN2O5/c1-14-9-10-20-18(11-14)23(29)21-22(15-6-4-7-17(12-15)28(31)32)27(25(30)24(21)33-20)13-16-5-2-3-8-19(16)26/h2-12,22H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,30,19,28,18,20,31,3,4,7,22,26,2,17,27,21,6,32,5,10,16,8,11,13,33,15,23,9,14,24,25,12/E:(31,32)/CRV:28.5/rA:33cCCCCCCCCOCCOCONCCCCCCCN+OO-CCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s15;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17ClN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.2224 |
Area: | 635.272 |
Solvation: | -8.6594 |
Coulombic: | -48.7697 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 460.866 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 5.37 |
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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