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Chemical ID: 5547482
Chemical ID:
5547482
Name [?]:
(4-chloro-3-nitro-phenyl)-(4-methyl-1,4-diazepan-1-yl)-methanone
SMILES [?]:
CN1CCCN(CC1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C13H16ClN3O3/c1-15-5-2-6-16(8-7-15)13(18)10-3-4-11(14)12(9-10)17(19)20/h3-4,9H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,12,13,3,5,8,7,16,11,14,15,9,20,2,6,17,10,18,19/E:(19,20)/CRV:17.5/rA:20cCNCCCNCCCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClN3O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.53602 |
Area: | 462.54 |
Solvation: | -8.02749 |
Coulombic: | -31.8039 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.737 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.96 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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