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Chemical ID: 6324075
Chemical ID:
6324075
Name [?]:
N-methyl-4-(4-nitro-1,3-dioxo-isoindolin-2-yl)-butanamide
SMILES [?]:
CNC(=O)CCCN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H13N3O5/c1-14-10(17)6-3-7-15-12(18)8-4-2-5-9(16(20)21)11(8)13(15)19/h2,4-5H,3,6-7H2,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,13,6,12,14,5,7,11,15,3,16,9,17,2,8,19,4,10,18,20,21/E:(20,21)/CRV:16.5/rA:21nCNCOCCCNCOCCCCCCCON+OO-/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s15;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.23228 |
Area: | 481.278 |
Solvation: | -10.7997 |
Coulombic: | -52.0251 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.59 |
LogP (Chemaxon): | -0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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