ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7221243

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccc(cc4)[N+](=O)[O-])SC2)C(=O)[O-]

Chemical ID:

7221243

Name [?]:

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(4-nitrobenzoyl)amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES [?]:

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccc(cc4)[N+](=O)[O-])SC2)C(=O)[O-]

InChi [?]:

InChI=1/C18H15N5O6S3/c1-8-20-21-18(32-8)31-7-10-6-30-16-12(15(25)22(16)13(10)17(26)27)19-14(24)9-2-4-11(5-3-9)23(28)29/h2-5,12,16H,6-7H2,1H3,(H,19,24)(H,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,20,24,21,23,29,8,2,19,9,22,13,10,17,14,12,30,5,16,3,4,11,25,18,15,31,32,26,27,28,7,6/E:(2,3)(4,5)(26,27)(28,29)/CRV:23.5/rA:32cCCNNCSSCCCNCCCONCOCCCCCCN+OO-SCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s12;s9s28;s10;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₅O₆S_3-
All Atoms:	46
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	-33.3252
Area:	698.716
Solvation:	-50.7931
Coulombic:	-55.1579

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.532
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	1.61
LogP (Chemaxon):	0.92

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