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Chemical ID: 4160125

COC(=O)c1ccc(cc1)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

Chemical ID:

4160125

Name [?]:

methyl 4-[[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H15FN2O3S/c1-27-21(26)15-4-2-13(3-5-15)10-24-12-23-19-18(20(24)25)17(11-28-19)14-6-8-16(22)9-7-14/h2-9,11-12H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,9,6,10,23,27,24,26,11,20,13,8,22,5,25,19,16,15,17,3,28,14,12,18,4,2,21/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCOCOCCCCCCCNCNCCCOCCSCCCCCCF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅FN₂O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5679
Area:	579.534
Solvation:	-3.92042
Coulombic:	-47.3521

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	394.42
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.85
LogP (Chemaxon):	4.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value