Chemical ID: 7212942

CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
Chemical ID:
7212942
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-carboxylate
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)/p-1
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:C15H17N4O4S-
All Atoms:41
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:-33.0288
Area:540.585
Solvation:-46.5434
Coulombic:-41.3429
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.386
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:-0.2
LogP (Chemaxon):-0.55

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue