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Chemical ID: 7218531
Chemical ID:
7218531
Name [?]:
3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]propanamide
SMILES [?]:
Cc1c(cnn1CCC(=O)NCC[NH+]2CCOCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H21N5O4/c1-11-12(18(20)21)10-15-17(11)4-2-13(19)14-3-5-16-6-8-22-9-7-16/h10H,2-9H2,1H3,(H,14,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,8,12,7,13,15,19,16,18,4,2,3,9,11,5,14,6,20,10,21,22,17/E:(6,7)(8,9)(20,21)/CRV:18.5/rA:22nCCCCNNCCCONCCN+CCOCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H22N5O4+ |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.1202 |
Area: | 535.517 |
Solvation: | -41.5081 |
Coulombic: | -9.99711 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 312.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -0.29 |
LogP (Chemaxon): | -0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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