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Chemical ID: 7213457

Cc1c(cnn1CCC(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])[N+](=O)[O-]

Chemical ID:

7213457

Name [?]:

4-methyl-8-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate

SMILES [?]:

Cc1c(cnn1CCC(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C15H17N5O6S/c1-7-6-27-14-11(13(22)19(14)12(7)15(23)24)17-10(21)3-4-18-8(2)9(5-16-18)20(25)26/h5,11,14H,3-4,6H2,1-2H3,(H,17,21)(H,23,24)/p-1

InChi Info:

AuxInfo=1/1/N:21,1,8,7,4,19,18,2,3,9,12,17,15,13,22,5,11,6,14,25,10,16,23,24,26,27,20/E:(23,24)(25,26)/CRV:20.5/rA:27cCCCCNNCCCONCCNCOCCCSCCOO-N+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₅O₆S-
All Atoms:	43
Heavy Atoms:	27
Chiral Atoms:	2

ZAP Information [?]

Total:	-36.7462
Area:	595.639
Solvation:	-51.6372
Coulombic:	-53.3815

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	394.384
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	-0.43
LogP (Chemaxon):	-0.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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