Chemical ID: 6835400

Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3cccc(c3)OC)N)C
Chemical ID:
6835400
Name [?]:
7-amino-N-(3-methoxyphenyl)-3,5-dimethyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3cccc(c3)OC)N)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-9-7-10(2)19-17-13(9)14(18)15(23-17)16(21)20-11-5-4-6-12(8-11)22-3/h4-8H,18H2,1-3H3,(H,20,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,21,16,15,17,3,19,2,4,14,18,7,8,9,11,6,22,5,13,12,20,10/rA:23nCCCCN+CCCCSCONCCCCCCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18N3O2S+
All Atoms:41
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-21.1179
Area:519.931
Solvation:-34.1162
Coulombic:-36.8901
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:328.41
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.8
LogP (Chemaxon):3.26

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Descriptor Annotations

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