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Chemical ID: 4492004
Chemical ID:
4492004
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H15ClN2O5/c25-16-9-10-19-18(12-16)22(28)20-21(15-7-4-8-17(11-15)27(30)31)26(24(29)23(20)32-19)13-14-5-2-1-3-6-14/h1-12,21H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,26,3,5,25,27,16,17,29,14,7,4,24,15,28,13,18,10,9,11,20,21,23,8,30,12,22,31,32,19/E:(2,3)(5,6)(30,31)/CRV:27.5/rA:32cCCCCCCCNCCCOCCCCCCOCCOClCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H15ClN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.33525 |
Area: | 607.603 |
Solvation: | -8.85483 |
Coulombic: | -48.1443 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 446.839 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.9 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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