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Chemical ID: 7288192
Chemical ID:
7288192
Name [?]:
3-phenylpropylcarbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NCCCc2ccccc2
InChi [?]:
InChI=1/C19H21N3O5/c1-20-16-10-9-15(12-17(16)22(25)26)19(24)27-13-18(23)21-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11,13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,20,23,27,21,5,4,19,7,15,22,6,3,8,16,12,2,18,9,17,13,10,11,14/E:(3,4)(6,7)(25,26)/CRV:22.5/rA:27nCNCCCCCCN+OO-COOCCONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O5 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14707 |
Area: | 636.705 |
Solvation: | -8.77056 |
Coulombic: | -65.9956 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 371.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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