Chemical ID: 4917062

c1ccc(c(c1)CC(=O)C(CO)c2ccccc2[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
4917062
Name [?]:
4-hydroxy-1,3-bis(2-nitrophenyl)-butan-2-one
SMILES [?]:
c1ccc(c(c1)CC(=O)C(CO)c2ccccc2[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N2O6/c19-10-13(12-6-2-4-8-15(12)18(23)24)16(20)9-11-5-1-3-7-14(11)17(21)22/h1-8,13,19H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,15,2,16,6,14,3,17,7,11,5,13,10,4,18,8,22,19,12,9,23,24,20,21/E:(21,22)(23,24)/CRV:17.5,18.5/rA:24cCCCCCCCCOCCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14N2O6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:-1.2467
Area:497.214
Solvation:-13.677
Coulombic:-48.3405
Bond Count [?]
All:25
Single:16
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:330.292
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.86
LogP (Chemaxon):3.54

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Descriptor Annotations

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