Chemical ID: 6507278

CC1(C(N2C(S1)C(C2=O)NC(=O)Nc3cccc4c3cccc4)C(=O)O)C
Chemical ID:
6507278
Name [?]:
3,3-dimethyl-6-(1-naphthylcarbamoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES [?]:
CC1(C(N2C(S1)C(C2=O)NC(=O)Nc3cccc4c3cccc4)C(=O)O)C
InChi [?]:
InChI=1/C19H19N3O4S/c1-19(2)14(17(24)25)22-15(23)13(16(22)27-19)21-18(26)20-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14,16H,1-2H3,(H,24,25)(H2,20,21,26)
InChi Info:
AuxInfo=1/1/N:1,27,22,21,16,23,17,20,15,18,19,14,7,3,8,5,24,11,2,13,10,4,9,25,26,12,6/E:(1,2)(24,25)/rA:27cCCCNCSCCONCONCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s2s5;s5;s4s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s3;d24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:3
ZAP Information [?]
Total:9.09777
Area:559.539
Solvation:-4.89072
Coulombic:-79.046
Bond Count [?]
All:30
Single:22
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:385.438
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.43
LogP (Chemaxon):2.22

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Descriptor Annotations

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