Chemical ID: 3965931

CC1=C(N2C(C(C2=O)NC(=O)C(c3ccccc3)N)SC1)C(=O)O
Chemical ID:
3965931
Name [?]:
7-(2-amino-2-phenyl-acetyl)amino-3-methyl-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(c3ccccc3)N)SC1)C(=O)O
InChi [?]:
InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,21,2,13,12,6,3,10,7,5,22,19,9,4,11,8,23,24,20/E:(3,4)(5,6)(22,23)/rA:24cCCCNCCCONCOCCCCCCCNSCCOO/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s12;s5;s2s20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17N3O4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:7.80969
Area:517.482
Solvation:-5.12735
Coulombic:-78.52
Bond Count [?]
All:26
Single:19
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:347.39
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:-0.03
LogP (Chemaxon):-3.18

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