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Chemical ID: 3967003

Chemical ID:

3967003

Name [?]:

7-(1-hydroxyethyl)-3-(2-methanimidamidoethylsulfanyl)-6-oxo-5-azabicyclo[3.2.0]hept-3-ene-4-carboxylic acid

SMILES [?]:

CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O

InChi [?]:

InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,16,15,5,18,2,4,6,3,7,9,11,19,17,8,20,10,12,13,14/E:(18,19)/rA:20cCCCCCCCNCOCOOSCCNCNO/rB:s1;s2;s3;s4;s5;d6;s4s7;s3s8;d9;s7;d11;s11;s6;s14;s15;s16;s17;w18;s2;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₃O₄S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	6.91935
Area:	483.398
Solvation:	-5.1656
Coulombic:	-80.7747

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	299.347
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	-0.62
LogP (Chemaxon):	-5.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value