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Chemical ID: 4737641
Chemical ID:
4737641
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(4-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H11NO5/c18-14(12-3-5-13(6-4-12)17(19)20)7-1-11-2-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:10,12,1,5,2,4,9,13,16,18,11,6,3,7,14,15,20,8,21,22,19,17/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:22nCCCCCCCOCCCCCCCCOCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.40618 |
Area: | 480.198 |
Solvation: | -9.59876 |
Coulombic: | -36.5309 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.262 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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