Chemical ID: 7163100

CC1=C(N2C(C(C2=O)NC(=O)C(C)Cn3cc(cn3)[N+](=O)[O-])SC1)C(=O)O
Chemical ID:
7163100
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-carboxylic acid
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)
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:C15H17N5O6S
All Atoms:44
Heavy Atoms:27
Chiral Atoms:3
ZAP Information [?]
Total:4.12511
Area:581.861
Solvation:-10.4214
Coulombic:-80.6443
Bond Count [?]
All:29
Single:22
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:395.392
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:0.11
LogP (Chemaxon):-0.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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