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Chemical ID: 6007513
Chemical ID:
6007513
Name [?]:
N-isopentyl-N-[(5-methylthiazol-2-yl)carbamoylmethyl]-3-nitro-benzamide
SMILES [?]:
Cc1cnc(s1)NC(=O)CN(CCC(C)C)C(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H22N4O4S/c1-12(2)7-8-21(11-16(23)20-18-19-10-13(3)27-18)17(24)14-5-4-6-15(9-14)22(25)26/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:15,16,1,21,20,22,13,12,24,3,10,14,2,19,23,8,17,5,4,7,11,25,9,18,26,27,6/E:(1,2)(25,26)/CRV:22.5/rA:27nCCCNCSNCOCNCCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s14;s11;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N4O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.46448 |
Area: | 620.521 |
Solvation: | -10.0485 |
Coulombic: | -52.7358 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 390.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.36 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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