Chemical ID: 7149465

CCn1cc(c(n1)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O)[N+](=O)[O-]
Chemical ID:
7149465
Name [?]:
8-(1-ethyl-4-nitro-pyrazol-3-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCn1cc(c(n1)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N5O6S/c1-3-17-4-7(19(24)25)8(16-17)11(20)15-9-12(21)18-10(14(22)23)6(2)5-26-13(9)18/h4,9,13H,3,5H2,1-2H3,(H,15,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,2,4,18,17,5,6,11,16,8,14,12,21,10,7,3,13,24,9,15,22,23,25,26,19/E:(22,23)(24,25)/CRV:19.5/rA:26cCCNCCCNCONCCNCOCCCSCCOON+OO-/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s16;d21;s21;s5;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15N5O6S
All Atoms:41
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:2.71324
Area:560.433
Solvation:-11.2976
Coulombic:-79.7825
Bond Count [?]
All:28
Single:21
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:381.365
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:0.23
LogP (Chemaxon):-0.13

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Descriptor Annotations

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