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Chemical ID: 4569556
Chemical ID:
4569556
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C(N4C(C3)C(=O)N(CC4=O)C5CCCC5)c6cccc(c6)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H24N4O4/c30-22-14-27(16-7-1-2-8-16)25(31)21-13-19-18-10-3-4-11-20(18)26-23(19)24(28(21)22)15-6-5-9-17(12-15)29(32)33/h3-6,9-12,16,21,24,26H,1-2,7-8,13-14H2
InChi Info:
AuxInfo=1/0/N:22,23,1,2,27,26,21,24,28,6,3,30,13,17,25,20,29,5,7,4,12,18,8,10,14,9,16,11,31,19,15,32,33/E:(1,2)(7,8)(32,33)/CRV:29.5/rA:33cCCCCCCCCNCNCCCONCCOCCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s12;d14;s14;s16;s11s17;d18;s16;s20;s21;s22;s20s23;s10;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.76705 |
Area: | 629.372 |
Solvation: | -7.96726 |
Coulombic: | -58.7142 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.45 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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