Chemical ID: 4263166

c1cc(ccc1Nc2nc(nc(n2)N3CCOCC3)NN=Cc4cc(ccc4O)[N+](=O)[O-])Cl
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

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Experimental Annotations

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Descriptor Annotations

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