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Chemical ID: 5580356

c1cc[n+](cc1)CC2=C(N3C(C(C3=O)NC(=O)Cc4cccs4)SC2)C(=O)[O-]

Chemical ID:

5580356

Name [?]:

8-oxo-3-(1-pyridylmethyl)-7-[2-(2-thienyl)acetyl]amino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES [?]:

c1cc[n+](cc1)CC2=C(N3C(C(C3=O)NC(=O)Cc4cccs4)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)

InChi Info:

AuxInfo=1/2/N:1,2,6,21,20,3,5,22,18,7,25,8,19,16,12,9,13,11,26,15,4,10,17,14,27,28,23,24/E:(2,3)(6,7)(25,26)/CRV:21+1,26-1/rA:28cCCCN+CCCCCNCCCONCOCCCCCSSCCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;s10s12;d13;s12;s15;d16;s16;s18;d19;s20;d21;s19s22;s11;s8s24;s9;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₄S₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.737
Area:	597.457
Solvation:	-38.6734
Coulombic:	-52.6427

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	415.488
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	-0.7
LogP (Chemaxon):	-3.18

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