Chemical ID: 7435997

COC(=O)C1=C(Oc2c(=O)cc(oc2C1c3c(cccc3Cl)F)CO)N
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

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Descriptor Annotations

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