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Chemical ID: 4714727
Chemical ID:
4714727
Name [?]:
N-(2-methoxyethyl)-2-methylsulfanyl-quinazolin-4-amine
SMILES [?]:
COCCNc1c2ccccc2nc(n1)SC
InChi [?]:
InChI=1/C12H15N3OS/c1-16-8-7-13-11-9-5-3-4-6-10(9)14-12(15-11)17-2/h3-6H,7-8H2,1-2H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,9,10,8,11,4,3,7,12,6,14,5,13,15,2,16/rA:17nCOCCNCCCCCCCNCNSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;d13;d6s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15095 |
Area: | 444.217 |
Solvation: | -2.95446 |
Coulombic: | -32.8946 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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