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Chemical ID: 7435997
Chemical ID:
7435997
Name [?]:
methyl 9-amino-7-(2-chloro-6-fluoro-phenyl)-4-(hydroxymethyl)-2-oxo-5,10-dioxabicyclo[4.4.0]deca-3,8,11-triene-8-carboxylate
SMILES [?]:
COC(=O)C1=C(Oc2c(=O)cc(oc2C1c3c(cccc3Cl)F)CO)N
InChi [?]:
InChI=1/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,11,24,12,21,17,9,16,15,5,8,14,6,3,22,23,26,25,10,4,2,13,7/rA:26cCOCOCCOCCOCCOCCCCCCCCClFCON/rB:s1;s2;d3;s3;d5;s6;s7;s8;d9;s9;d11;s12;d8s13;s5s14;s15;s16;d17;s18;d19;d16s20;s21;s17;s12;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClFNO6 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.07717 |
Area: | 523.565 |
Solvation: | -6.01196 |
Coulombic: | -78.1347 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.739 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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