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Chemical ID: 4645840
Chemical ID:
4645840
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NN3C(C2)c4cccc(c4OC3c5cccc(c5)[N+](=O)[O-])OC
InChi [?]:
InChI=1/C24H21N3O5/c1-30-18-11-9-15(10-12-18)20-14-21-19-7-4-8-22(31-2)23(19)32-24(26(21)25-20)16-5-3-6-17(13-16)27(28)29/h3-13,21,24H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,24,16,23,25,15,17,5,7,4,8,27,13,6,22,26,3,14,9,12,18,19,21,10,11,28,29,30,2,31,20/E:(9,10)(11,12)(28,29)/CRV:27.5/rA:32cCOCCCCCCCNNCCCCCCCCOCCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;s18;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 4.74353 |
Area: | 644.36 |
Solvation: | -11.3655 |
Coulombic: | -41.0608 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.441 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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