Chemical ID: 3890209

COc1cccc(c1)NC(=O)CSc2nnnn2c3ccc(cc3)C(=O)OC
Chemical ID:
3890209
Name [?]:
methyl 4-[5-[(3-methoxyphenyl)carbamoylmethylsulfanyl]tetrazol-1-yl]benzoate
SMILES [?]:
COc1cccc(c1)NC(=O)CSc2nnnn2c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C18H17N5O4S/c1-26-15-5-3-4-13(10-15)19-16(24)11-28-18-20-21-22-23(18)14-8-6-12(7-9-14)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,28,5,6,4,21,23,20,24,8,12,22,7,19,3,10,25,14,9,15,16,17,18,11,26,2,27,13/E:(6,7)(8,9)/rA:28nCOCCCCCCNCOCSCNNNNCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N5O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.878
Area:628.415
Solvation:-4.83239
Coulombic:-53.2053
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:399.425
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.66
LogP (Chemaxon):2.55

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Descriptor Annotations

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