Chemical ID: 6917986

c1ccc(c(c1)CC(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnnn4CC(=O)O)C(=O)O)CN
Chemical ID:
6917986
Name [?]:
8-[2-[2-(aminomethyl)phenyl]acetyl]amino-4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
c1ccc(c(c1)CC(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnnn4CC(=O)O)C(=O)O)CN
InChi [?]:
InChI=1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,34,27,18,20,5,4,17,8,28,11,16,14,12,31,22,35,10,23,24,25,26,13,9,29,30,15,32,33,19,21/E:(29,30)(32,33)/rA:35cCCCCCCCCONCCNCOCCCSCSCNNNNCCOOCOOCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s20;s21;d22;s23;d24;s22s25;s26;s27;d28;s28;s16;d31;s31;s4;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N7O6S2
All Atoms:56
Heavy Atoms:35
Chiral Atoms:2
ZAP Information [?]
Total:10.7582
Area:741.31
Solvation:-7.77456
Coulombic:-107.775
Bond Count [?]
All:38
Single:28
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:519.556
H-Bond Donors:5
H-Bond Acceptors:9
XLogP:-1.5
LogP (Chemaxon):-4.91

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