Chemical ID: 5637400

CC1CCc2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C1
Chemical ID:
5637400
Name [?]:
N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CC1CCc2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C15H15N3O3S/c1-9-5-6-12-13(7-9)22-15(16-12)17-14(19)10-3-2-4-11(8-10)18(20)21/h2-4,8-9H,5-7H2,1H3,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,3,4,22,18,2,13,17,5,6,11,8,9,10,19,12,20,21,7/E:(20,21)/CRV:18.5/rA:22cCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H15N3O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:4.44816
Area:509.102
Solvation:-8.2794
Coulombic:-37.3793
Bond Count [?]
All:24
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:317.364
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.41
LogP (Chemaxon):3.41

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Descriptor Annotations

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