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Chemical ID: 4168505
Chemical ID:
4168505
Name [?]:
N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-3-nitro-benzamide
SMILES [?]:
CC(C1CC1)N(c2ccc(cc2)OC)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H20N2O4/c1-13(14-6-7-14)20(16-8-10-18(25-2)11-9-16)19(22)15-4-3-5-17(12-15)21(23)24/h3-5,8-14H,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,19,18,20,4,5,8,12,9,11,22,2,3,17,7,21,10,15,6,23,16,24,25,13/E:(6,7)(8,9)(10,11)(23,24)/CRV:21.5/rA:25cCCCCCNCCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s3s4;s2;s6;s7;d8;s9;d10;d7s11;s10;s13;s6;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.39256 |
Area: | 540.041 |
Solvation: | -9.10846 |
Coulombic: | -35.8288 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 340.373 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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