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Chemical ID: 4177101
Chemical ID:
4177101
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-(4-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C=CC(=O)c2ccc3c(c2)OCCO3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13NO5/c19-15(7-3-12-1-5-14(6-2-12)18(20)21)13-4-8-16-17(11-13)23-10-9-22-16/h1-8,11H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,7,12,2,4,8,13,19,18,16,6,11,3,9,14,15,21,10,22,23,20,17/E:(1,2)(5,6)(20,21)/CRV:18.5/rA:23nCCCCCCCCCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.53644 |
Area: | 497.669 |
Solvation: | -8.90528 |
Coulombic: | -37.5458 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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