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Chemical ID: 4263166
Chemical ID:
4263166
Name [?]:
2-[[4-(4-chlorophenyl)amino-6-morpholino-1,3,5-triazin-2-yl]aminoiminomethyl]-4-nitro-phenol
SMILES [?]:
c1cc(ccc1Nc2nc(nc(n2)N3CCOCC3)NN=Cc4cc(ccc4O)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H19ClN8O4/c21-14-1-3-15(4-2-14)23-18-24-19(26-20(25-18)28-7-9-33-10-8-28)27-22-12-13-11-16(29(31)32)5-6-17(13)30/h1-6,11-12,30H,7-10H2,(H2,23,24,25,26,27)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,26,27,15,19,16,18,24,22,23,3,6,25,28,8,10,12,33,21,7,9,13,11,20,14,30,29,31,32,17/E:(1,2)(3,4)(7,8)(9,10)(31,32)/CRV:29.5/rA:33nCCCCCCNCNCNCNNCCOCCNNCCCCCCCON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s14s18;s10;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s25;d30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN8O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.29375 |
Area: | 674.733 |
Solvation: | -10.5746 |
Coulombic: | -82.7615 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 470.869 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.54 |
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.
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