Chemical ID: 3967931

Cc1c(c(no1)c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
Chemical ID:
3967931
Name [?]:
3,3-dimethyl-7-(5-methyl-3-phenyl-isoxazol-4-yl)carbonylamino-6-oxo-2-thia-5-azabicyclo[3.2.0]heptane-4-carboxylate
SMILES [?]:
Cc1c(c(no1)c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
InChi [?]:
InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,24,25,10,9,11,8,12,2,7,3,4,16,21,13,19,17,26,22,15,5,18,14,20,27,28,6,23/E:(2,3)(5,6)(7,8)(25,26)/rA:28cCCCCNOCCCCCCCONCCNCOCCSCCCOO-/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;s16;s17;s16s18;d19;s18;s21;s17s22;s22;s22;s21;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N3O5S-
All Atoms:28
Heavy Atoms:28
Chiral Atoms:3
ZAP Information [?]
Total:-29.802
Area:585.784
Solvation:-44.4466
Coulombic:-44.3233
Bond Count [?]
All:31
Single:23
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:400.429
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.93
LogP (Chemaxon):1.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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