Chemical ID: 4670683

CC1(C(N2C(S1)C(C2=O)NCn3c4ccccc4nn3)C(=O)O)C
Chemical ID:
4670683
Name [?]:
6-(benzotriazol-1-ylmethylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES [?]:
CC1(C(N2C(S1)C(C2=O)NCn3c4ccccc4nn3)C(=O)O)C
InChi [?]:
InChI=1/C15H17N5O3S/c1-15(2)11(14(22)23)20-12(21)10(13(20)24-15)16-7-19-9-6-4-3-5-8(9)17-18-19/h3-6,10-11,13,16H,7H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,16,15,17,14,11,18,13,7,3,8,5,21,2,10,19,20,12,4,9,22,23,6/E:(1,2)(22,23)/rA:24cCCCNCSCCONCNCCCCCCNNCOOC/rB:s1;s2;s3;s4;s2s5;s5;s4s7;d8;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;s3;d21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N5O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:8.07973
Area:514.601
Solvation:-4.78531
Coulombic:-56.8
Bond Count [?]
All:27
Single:21
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:347.393
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:0.95
LogP (Chemaxon):0.5

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