Chemical ID: 7160533

CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O
Chemical ID:
7160533
Name [?]:
8-(1-ethyl-3-methyl-pyrazol-4-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O
InChi [?]:
InChI=1/C15H18N4O4S/c1-4-18-5-9(8(3)17-18)12(20)16-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,16,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,8,2,4,19,18,6,5,12,17,9,15,13,22,11,7,3,14,10,16,23,24,20/E:(22,23)/rA:24cCCNCCCNCCONCCNCOCCCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H18N4O4S
All Atoms:42
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.53235
Area:540.925
Solvation:-4.99077
Coulombic:-68.5024
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:350.394
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:0.28
LogP (Chemaxon):-0.55

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