Chemical ID: 7213586

CC1=C(N2C(C(C2=O)NC(=O)c3c(cnn3C)[N+](=O)[O-])SC1)C(=O)[O-]
Chemical ID:
7213586
Name [?]:
3-methyl-7-(2-methyl-4-nitro-pyrazol-3-yl)carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3c(cnn3C)[N+](=O)[O-])SC1)C(=O)[O-]
InChi [?]:
InChI=1/C13H13N5O6S/c1-5-4-25-12-7(11(20)17(12)8(5)13(21)22)15-10(19)9-6(18(23)24)3-14-16(9)2/h3,7,12H,4H2,1-2H3,(H,15,19)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,14,22,2,13,6,3,12,10,7,5,23,15,9,16,4,18,11,8,24,25,19,20,21/E:(21,22)(23,24)/CRV:18.5/rA:25cCCCNCCCONCOCCCNNCN+OO-SCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;d12;s13;d14;s12s15;s16;s13;d18;s18;s5;s2s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12N5O6S-
All Atoms:37
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:-39.2305
Area:522.016
Solvation:-52.2809
Coulombic:-51.5214
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:366.33
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:-0.58
LogP (Chemaxon):-1.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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