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Chemical ID: 5019780
Chemical ID:
5019780
Name [?]:
2-[[4,6-bis(2-hydroxyethyl-phenyl-amino)-1,3,5-triazin-2-yl]-phenyl-amino]ethanol
SMILES [?]:
c1ccc(cc1)N(CCO)c2nc(nc(n2)N(CCO)c3ccccc3)N(CCO)c4ccccc4
InChi [?]:
InChI=1/C27H30N6O3/c34-19-16-31(22-10-4-1-5-11-22)25-28-26(32(17-20-35)23-12-6-2-7-13-23)30-27(29-25)33(18-21-36)24-14-8-3-9-15-24/h1-15,34-36H,16-21H2
InChi Info:
AuxInfo=1/0/N:1,24,34,2,6,23,25,33,35,3,5,22,26,32,36,8,18,28,9,19,29,4,21,31,11,15,13,16,12,14,7,17,27,10,20,30/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)/rA:36nCCCCCCNCCOCNCNCNNCCOCCCCCCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s7;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;s17;s21;d22;s23;d24;d21s25;s13;s27;s28;s29;s27;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N6O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9767 |
Area: | 680.847 |
Solvation: | -6.04442 |
Coulombic: | -92.1185 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.566 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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