Chemical ID: 5788646

COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
Chemical ID:
5788646
Name [?]:
4-(carbamoyloxymethyl)-8-methoxy-7-oxo-8-[2-(2-thienyl)acetyl]amino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
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)
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:28cCOCCNCOCCCSCOCONCOONCOCCCCCS/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:C16H17N3O7S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:8.38554
Area:584.876
Solvation:-6.23636
Coulombic:-112.93
Bond Count [?]
All:30
Single:23
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:427.454
H-Bond Donors:4
H-Bond Acceptors:10
XLogP:-1.45
LogP (Chemaxon):0.09

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Descriptor Annotations

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