Chemical ID: 7160699

CC1=C(N2C(C(C2=O)NC(=O)c3cc(n(n3)C)C(F)(F)F)SC1)C(=O)O
Chemical ID:
7160699
Name [?]:
3-methyl-7-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3cc(n(n3)C)C(F)(F)F)SC1)C(=O)O
InChi [?]:
InChI=1/C14H13F3N4O4S/c1-5-4-26-12-8(11(23)21(12)9(5)13(24)25)18-10(22)6-3-7(14(15,16)17)20(2)19-6/h3,8,12H,4H2,1-2H3,(H,18,22)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,13,23,2,12,14,6,3,10,7,5,24,18,19,20,21,9,16,15,4,11,8,25,26,22/E:(15,16,17)(24,25)/rA:26cCCCNCCCONCOCCCNNCCFFFSCCOO/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s14;s18;s18;s18;s5;s2s22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13F3N4O4S
All Atoms:39
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:7.9435
Area:533.094
Solvation:-5.38384
Coulombic:-89.3652
Bond Count [?]
All:28
Single:22
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:390.339
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:0.65
LogP (Chemaxon):0.22

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Descriptor Annotations

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