Chemical ID: 7212932

CC1=C(N2C(C(C2=O)NC(=O)c3cnn(c3)C)SC1)C(=O)[O-]
Chemical ID:
7212932
Name [?]:
3-methyl-7-(1-methylpyrazol-4-yl)carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3cnn(c3)C)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)15-10(18)7-3-14-16(2)4-7/h3-4,8,12H,5H2,1-2H3,(H,15,18)(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,13,16,19,2,12,6,3,10,7,5,20,14,9,15,4,11,8,21,22,18/E:(20,21)/rA:22cCCCNCCCONCOCCNNCCSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s5;s2s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N4O4S-
All Atoms:35
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:-35.0309
Area:490.583
Solvation:-47.2955
Coulombic:-38.1598
Bond Count [?]
All:24
Single:18
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:321.333
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:-0.77
LogP (Chemaxon):-0.82

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Descriptor Annotations

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