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Chemical ID: 7370556
Chemical ID:
7370556
Name [?]:
3-methoxypropylcarbamoylcarbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NCCCOC
InChi [?]:
InChI=1/C15H20N4O7/c1-16-11-5-4-10(8-12(11)19(23)24)14(21)26-9-13(20)18-15(22)17-6-3-7-25-2/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,17,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,26,23,5,4,22,24,7,15,6,3,8,16,12,19,2,21,18,9,17,13,20,10,11,25,14/E:(23,24)/CRV:19.5/rA:26nCNCCCCCCN+OO-COOCCONCONCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;d19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N4O7 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.65042 |
Area: | 624.273 |
Solvation: | -11.9564 |
Coulombic: | -91.1436 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 368.342 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 1.45 |
LogP (Chemaxon): | 0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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