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Chemical ID: 4888628
Chemical ID:
4888628
Name [?]:
2-[4-(2-hydroxyethylamino)quinazolin-2-yl]-6-methoxy-phenol
SMILES [?]:
COc1cccc(c1O)c2nc3ccccc3c(n2)NCCO
InChi [?]:
InChI=1/C17H17N3O3/c1-23-14-8-4-6-12(15(14)22)17-19-13-7-3-2-5-11(13)16(20-17)18-9-10-21/h2-8,21-22H,9-10H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,15,14,5,16,6,13,4,21,22,17,7,12,3,8,18,10,20,11,19,23,9,2/rA:23nCOCCCCCCOCNCCCCCCCNNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;d11;s12;d13;s14;d15;s12s16;d17;d10s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.2074 |
Area: | 507.303 |
Solvation: | -5.47517 |
Coulombic: | -63.8565 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.335 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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