Chemical ID: 6844001

Cc1c2c(ncn(c2=O)CC(=O)NCCc3ccccc3)sc1C(=O)OC
Chemical ID:
6844001
Name [?]:
methyl 9-methyl-2-oxo-3-(phenethylcarbamoylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)NCCc3ccccc3)sc1C(=O)OC
InChi [?]:
InChI=1/C19H19N3O4S/c1-12-15-17(27-16(12)19(25)26-2)21-11-22(18(15)24)10-14(23)20-9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,27,19,18,20,17,21,15,14,10,6,2,16,11,3,23,4,8,24,13,5,7,12,9,25,26,22/E:(4,5)(6,7)/rA:27nCCCCNCNCOCCONCCCCCCCCSCCOOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s4;d2s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3O4S
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.7002
Area:607.229
Solvation:-4.4805
Coulombic:-62.4908
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:385.438
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.9
LogP (Chemaxon):1.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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