Chemical ID: 6838699

CCCc1cc(=O)[nH]c(n1)SCc2ccc(cc2)[N+](=O)[O-]
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

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Descriptor Annotations

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