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Chemical ID: 3965906
Chemical ID:
3965906
Name [?]:
4-(carbamoyloxymethyl)-8-methoxy-7-oxo-8-[2-(2-thienyl)acetyl]amino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)Cc3cccs3
InChi [?]:
InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,26,25,27,23,12,10,9,24,21,8,17,6,4,14,3,16,20,5,22,18,19,7,15,2,13,28,11/E:(21,22)/rA:28cCOCCNCOCCCSCOCONCOO-NCOCCCCCS/rB:s1;s2;s3;s4;s3s5;d6;s5;d8;s9;s4s10;s9;s12;s13;d14;s14;s8;d17;s17;s3;s20;d21;s21;s23;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N3O7S2- |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -34.9373 |
Area: | 584.045 |
Solvation: | -49.5385 |
Coulombic: | -82.4521 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.446 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | -1.93 |
LogP (Chemaxon): | 0.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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