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Chemical ID: 3967931
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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