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Chemical ID: 6838699
Chemical ID:
6838699
Name [?]:
2-[(4-nitrophenyl)methylsulfanyl]-6-propyl-3H-pyrimidin-4-one
SMILES [?]:
CCCc1cc(=O)[nH]c(n1)SCc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N3O3S/c1-2-3-11-8-13(18)16-14(15-11)21-9-10-4-6-12(7-5-10)17(19)20/h4-8H,2-3,9H2,1H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,14,18,15,17,5,12,13,4,16,6,9,10,8,19,7,20,21,11/E:(4,5)(6,7)(19,20)/CRV:17.5/rA:21nCCCCCCONCNSCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.61249 |
Area: | 519.909 |
Solvation: | -7.38524 |
Coulombic: | -39.3331 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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