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Chemical ID: 6344916
Chemical ID:
6344916
Name [?]:
4-methyl-3-nitro-N-(3-phenylpropyl)benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCc2ccccc2
InChi [?]:
InChI=1/C17H18N2O3/c1-13-9-10-15(12-16(13)19(21)22)17(20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,15,18,22,16,3,4,14,6,2,17,5,7,11,13,8,12,9,10/E:(3,4)(6,7)(21,22)/CRV:19.5/rA:22nCCCCCCCN+OO-CONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.74536 |
Area: | 531.318 |
Solvation: | -7.5376 |
Coulombic: | -35.2754 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 298.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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