Chemical ID: 4160158

Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)O)c3ccccc3
Chemical ID:
4160158
Name [?]:
2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)propanoic acid
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)O)c3ccccc3
InChi [?]:
InChI=1/C16H14N2O3S/c1-9(16(20)21)18-8-17-14-13(15(18)19)12(10(2)22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:13,1,20,19,21,18,22,8,12,2,17,3,4,5,10,14,7,9,11,15,16,6/E:(4,5)(6,7)(20,21)/rA:22cCCCCCSNCNCOCCCOOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s3;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.29286
Area:483.93
Solvation:-2.80539
Coulombic:-50.0723
Bond Count [?]
All:24
Single:16
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:314.36
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.81
LogP (Chemaxon):2.72

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