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Chemical ID: 6363142
Chemical ID:
6363142
Name [?]:
5-chloro-2-nitro-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)NC(=O)c1cc(ccc1[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C11H13ClN2O3/c1-3-7(2)13-11(15)9-6-8(12)4-5-10(9)14(16)17/h4-7H,3H2,1-2H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,4,2,11,12,9,3,10,8,13,6,17,5,14,7,15,16/E:(16,17)/CRV:14.5/rA:17cCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13ClN2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.37143 |
Area: | 431.528 |
Solvation: | -8.41678 |
Coulombic: | -30.2732 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.685 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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