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Chemical ID: 7288192

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NCCCc2ccccc2

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value