ChemDB: Chemical Search
Download
Chemical ID: 6917983
Chemical ID:
6917983
Name [?]:
3-[2-(2-azaniumylthiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino-2-methyl-4-oxo-azetidine-1-sulfonate
SMILES [?]:
CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)[NH3+]
InChi [?]:
InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,18,19,24,2,23,3,14,12,4,20,26,17,28,27,11,15,6,13,5,21,22,8,9,10,16,25,7/E:(2,3)(21,22)(23,24,25)/CRV:28.6/rA:28cCCCCONSOOO-NCOCNOCCCCOOCCSCNN+/rB:s1;s2;s3;d4;s2s4;s6;d7;d7;s7;s3;s11;d12;s12;w14;s15;s16;s17;s17;s17;d20;s20;s14;d23;s24;s25;s23d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N5O8S2 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -45.6311 |
Area: | 616.632 |
Solvation: | -61.0469 |
Coulombic: | -28.7571 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | -1.33 |
LogP (Chemaxon): | -3.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|