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Chemical ID: 4229522
Chemical ID:
4229522
Name [?]:
4-chloro-N-[1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethyl]benzamide
SMILES [?]:
CC(c1ccc2c(c1)OCCO2)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H16ClNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,21,4,18,20,5,11,10,8,2,16,3,19,6,7,14,22,13,15,12,9/E:(2,3)(5,6)/rA:22cCCCCCCCCOCCONCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s2;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.45956 |
Area: | 517.58 |
Solvation: | -3.47994 |
Coulombic: | -40.1096 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.767 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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