Chemical ID: 6713610

Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2nc3c(s2)CC(CC3)C
Chemical ID:
6713610
Name [?]:
2-methyl-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2nc3c(s2)CC(CC3)C
InChi [?]:
InChI=1/C16H17N3O3S/c1-9-6-7-12-14(8-9)23-16(17-12)18-15(20)11-4-3-5-13(10(11)2)19(21)22/h3-5,9H,6-8H2,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:23,1,5,4,6,21,22,19,20,2,3,16,7,17,11,14,15,13,8,12,9,10,18/E:(21,22)/CRV:19.5/rA:23cCCCCCCCN+OO-CONCNCCSCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17N3O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:5.07768
Area:518.627
Solvation:-7.88799
Coulombic:-37.9663
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:331.391
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.63
LogP (Chemaxon):3.87

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Descriptor Annotations

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