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Chemical ID: 7213910

CC1=C(N2C(C(C2=O)NC(=O)C(C)Cn3cc(cn3)[N+](=O)[O-])SC1)C(=O)[O-]

Chemical ID:

7213910

Name [?]:

3-methyl-7-[2-methyl-3-(4-nitropyrazol-1-yl)-propanoyl]amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES [?]:

CC1=C(N2C(C(C2=O)NC(=O)C(C)Cn3cc(cn3)[N+](=O)[O-])SC1)C(=O)[O-]

InChi [?]:

InChI=1/C15H17N5O6S/c1-7(4-18-5-9(3-16-18)20(25)26)12(21)17-10-13(22)19-11(15(23)24)8(2)6-27-14(10)19/h3,5,7,10,14H,4,6H2,1-2H3,(H,17,21)(H,23,24)/p-1

InChi Info:

AuxInfo=1/1/N:13,1,18,14,16,24,12,2,17,6,3,10,7,5,25,19,9,15,4,20,11,8,26,27,21,22,23/E:(23,24)(25,26)/CRV:20.5/rA:27cCCCNCCCONCOCCCNCCCNN+OO-SCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;s12;s14;s15;d16;s17;s15d18;s17;d20;s20;s5;s2s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₅O₆S-
All Atoms:	43
Heavy Atoms:	27
Chiral Atoms:	3

ZAP Information [?]

Total:	-37.4007
Area:	595.199
Solvation:	-52.2807
Coulombic:	-51.1693

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:	-0.37
LogP (Chemaxon):	-0.1

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