Chemical ID: 7161047

CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O
Chemical ID:
7161047
Name [?]:
8-(4-chloro-2-ethyl-pyrazol-3-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O
InChi [?]:
InChI=1/C14H15ClN4O4S/c1-3-18-10(7(15)4-16-18)11(20)17-8-12(21)19-9(14(22)23)6(2)5-24-13(8)19/h4,8,13H,3,5H2,1-2H3,(H,17,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,19,18,5,12,17,4,9,15,13,22,8,7,11,3,14,10,16,23,24,20/E:(22,23)/rA:24cCCNCCCNClCONCCNCOCCCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15ClN4O4S
All Atoms:39
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.76904
Area:541.015
Solvation:-4.75633
Coulombic:-70.3472
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:370.812
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:0.77
LogP (Chemaxon):-0.2

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