Chemical ID: 6712739

CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CC[NH2+]CC4
Chemical ID:
6712739
Name [?]:
None
SMILES [?]:
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CC[NH2+]CC4
InChi [?]:
InChI=1/C17H19N3O3S/c1-2-20-14-6-7-15(24(22,23)19-10-8-18-9-11-19)12-4-3-5-13(16(12)14)17(20)21/h3-7,18H,2,8-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,13,11,5,6,21,23,20,24,8,10,4,7,9,14,22,19,3,15,17,18,16/E:(8,9)(10,11)(22,23)/CRV:24.6/rA:24nCCNCCCCCCCCCCCOSOONCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s8d12;s3s10;d14;s7;d16;d16;s16;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N3O3S+
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-26.4401
Area:501.535
Solvation:-38.9785
Coulombic:14.6439
Bond Count [?]
All:27
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:346.425
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.29
LogP (Chemaxon):0.74

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