Chemical ID: 5639357

CC1CCc2c(sc(n2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])C1
Chemical ID:
5639357
Name [?]:
2-chloro-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-5-nitro-benzamide
SMILES [?]:
CC1CCc2c(sc(n2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C15H14ClN3O3S/c1-8-2-5-12-13(6-8)23-15(17-12)18-14(20)10-7-9(19(21)22)3-4-11(10)16/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,4,23,14,2,15,13,18,5,6,11,8,19,9,10,20,12,21,22,7/E:(21,22)/CRV:19.5/rA:23cCCCCCCSCNNCOCCCCCCClN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14ClN3O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.50719
Area:532.114
Solvation:-8.79565
Coulombic:-35.6369
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:351.809
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.03
LogP (Chemaxon):3.92

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Descriptor Annotations

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