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Chemical ID: 7281955
Chemical ID:
7281955
Name [?]:
3-(4-chloro-3-nitro-phenyl)-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)prop-2-en-1-one
SMILES [?]:
c1cc(c(cc1C=CC(=O)c2ccc3c(c2)OCCO3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C17H12ClNO5/c18-13-4-1-11(9-14(13)19(21)22)2-5-15(20)12-3-6-16-17(10-12)24-8-7-23-16/h1-6,9-10H,7-8H2
InChi Info:
AuxInfo=1/0/N:1,7,12,2,8,13,19,18,5,16,6,11,3,4,9,14,15,24,21,10,22,23,20,17/E:(21,22)/CRV:19.5/rA:24nCCCCCCCCCOCCCCCCOCCON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s4;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO5 |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.66104 |
Area: | 541.681 |
Solvation: | -9.88099 |
Coulombic: | -36.1034 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.734 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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