Chemical ID: 4476827

c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O
Chemical ID:
4476827
Name [?]:
1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-3,6-dihydropyrimidin-2-one
SMILES [?]:
c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O
InChi [?]:
InChI=1/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,6,3,9,8,19,14,18,10,5,4,12,11,7,20,23,13,21,22/E:(22,23)/CRV:19.5/rA:23nCCCCCCNCCCNCOCCCCCCN+OO-O/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s7s11;d12;s10;s14;d15;s16;d17;d14s18;s18;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N3O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:3.40153
Area:499.579
Solvation:-9.08795
Coulombic:-57.5521
Bond Count [?]
All:25
Single:16
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:311.292
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.6
LogP (Chemaxon):1.99

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Descriptor Annotations

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