Chemical ID: 7213089

CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)[O-]
Chemical ID:
7213089
Name [?]:
7-(4-chloro-2-ethyl-pyrazol-3-yl)carbonylamino-3,3-dimethyl-6-oxo-2-thia-5-azabicyclo[3.2.0]heptane-4-carboxylate
SMILES [?]:
CCn1c(c(cn1)Cl)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H17ClN4O4S/c1-4-18-8(6(15)5-16-18)10(20)17-7-11(21)19-9(13(22)23)14(2,3)24-12(7)19/h5,7,9,12H,4H2,1-3H3,(H,17,20)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,20,21,2,6,5,12,4,17,9,15,13,22,18,8,7,11,3,14,10,16,23,24,19/E:(2,3)(22,23)/rA:24cCCNCCCNClCONCCNCOCCSCCCOO-/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;s12;s13;s12s14;d15;s14;s17;s13s18;s18;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16ClN4O4S-
All Atoms:40
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:-31.7193
Area:530.513
Solvation:-44.9821
Coulombic:-42.5877
Bond Count [?]
All:26
Single:21
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:371.82
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.75
LogP (Chemaxon):-0.29

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Descriptor Annotations

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